Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-95179.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= 95181. 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=water) ---------------------------------------------------------------------- 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=1,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01061 SCF Done: E(RAPFD) = -1794.26274625 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01048 -24.77538 -24.76621 -19.19628 -14.47456 Alpha occ. eigenvalues -- -14.41160 -14.37980 -14.37911 -14.37431 -10.31517 Alpha occ. eigenvalues -- -10.31167 -10.29970 -10.28964 -10.28761 -10.27018 Alpha occ. eigenvalues -- -10.26697 -10.26523 -10.26399 -10.26310 -10.25484 Alpha occ. eigenvalues -- -10.24925 -10.24286 -10.24231 -10.24150 -10.23716 Alpha occ. eigenvalues -- -10.23442 -10.23353 -10.23252 -10.23039 -10.22704 Alpha occ. eigenvalues -- -10.20267 -8.02680 -5.97322 -5.96959 -5.96693 Alpha occ. eigenvalues -- -1.25922 -1.25526 -1.12181 -1.06058 -1.00058 Alpha occ. eigenvalues -- -0.94048 -0.93439 -0.89964 -0.89855 -0.87610 Alpha occ. eigenvalues -- -0.84579 -0.82745 -0.81778 -0.79027 -0.78367 Alpha occ. eigenvalues -- -0.78230 -0.76323 -0.74635 -0.69004 -0.67397 Alpha occ. eigenvalues -- -0.65620 -0.65535 -0.65301 -0.64191 -0.62280 Alpha occ. eigenvalues -- -0.61562 -0.60378 -0.58135 -0.57408 -0.56166 Alpha occ. eigenvalues -- -0.55581 -0.55192 -0.53385 -0.53157 -0.51223 Alpha occ. eigenvalues -- -0.50902 -0.49788 -0.49141 -0.48791 -0.48110 Alpha occ. eigenvalues -- -0.47768 -0.46937 -0.46197 -0.45904 -0.45329 Alpha occ. eigenvalues -- -0.44847 -0.44645 -0.44456 -0.44267 -0.43540 Alpha occ. eigenvalues -- -0.42540 -0.41659 -0.41353 -0.40307 -0.40111 Alpha occ. eigenvalues -- -0.38829 -0.38603 -0.38186 -0.37818 -0.37449 Alpha occ. eigenvalues -- -0.37202 -0.37046 -0.36851 -0.36463 -0.35769 Alpha occ. eigenvalues -- -0.34751 -0.33838 -0.31635 -0.30883 -0.30538 Alpha occ. eigenvalues -- -0.30198 -0.29360 -0.28655 -0.28247 -0.28106 Alpha occ. eigenvalues -- -0.27266 -0.25906 -0.23862 Alpha virt. eigenvalues -- -0.06587 -0.03099 -0.01689 -0.01543 -0.00639 Alpha virt. eigenvalues -- -0.00334 0.01432 0.03077 0.03659 0.04290 Alpha virt. eigenvalues -- 0.08291 0.08994 0.10253 0.10665 0.10945 Alpha virt. eigenvalues -- 0.12658 0.13040 0.13369 0.13959 0.14641 Alpha virt. eigenvalues -- 0.15006 0.15404 0.15662 0.15905 0.16905 Alpha virt. eigenvalues -- 0.17409 0.17599 0.17655 0.18136 0.18564 Alpha virt. eigenvalues -- 0.19013 0.19940 0.20430 0.20893 0.21397 Alpha virt. eigenvalues -- 0.21855 0.22277 0.22510 0.23704 0.24585 Alpha virt. eigenvalues -- 0.25300 0.25454 0.26156 0.27176 0.27493 Alpha virt. eigenvalues -- 0.29072 0.30188 0.30459 0.30682 0.32415 Alpha virt. eigenvalues -- 0.33035 0.33694 0.34488 0.35522 0.36883 Alpha virt. eigenvalues -- 0.38005 0.38295 0.39113 0.40063 0.40454 Alpha virt. eigenvalues -- 0.43664 0.43824 0.44305 0.45486 0.48401 Alpha virt. eigenvalues -- 0.48850 0.50118 0.50393 0.51074 0.51942 Alpha virt. eigenvalues -- 0.52018 0.52266 0.52713 0.53471 0.54182 Alpha virt. eigenvalues -- 0.54327 0.54631 0.55069 0.55460 0.56292 Alpha virt. eigenvalues -- 0.56724 0.57574 0.57846 0.58475 0.58511 Alpha virt. eigenvalues -- 0.58731 0.59271 0.59518 0.59904 0.60341 Alpha virt. eigenvalues -- 0.61335 0.61399 0.62215 0.62314 0.63434 Alpha virt. eigenvalues -- 0.63831 0.64676 0.65353 0.65652 0.65807 Alpha virt. eigenvalues -- 0.66018 0.66514 0.66720 0.67322 0.68107 Alpha virt. eigenvalues -- 0.68937 0.70274 0.71215 0.71967 0.72783 Alpha virt. eigenvalues -- 0.72988 0.74002 0.74795 0.75281 0.76316 Alpha virt. eigenvalues -- 0.76915 0.77451 0.78450 0.78786 0.79166 Alpha virt. eigenvalues -- 0.79396 0.79820 0.80209 0.81002 0.81412 Alpha virt. eigenvalues -- 0.81995 0.82753 0.82856 0.83350 0.83920 Alpha virt. eigenvalues -- 0.84178 0.84548 0.84823 0.85992 0.86472 Alpha virt. eigenvalues -- 0.87126 0.87221 0.88305 0.88557 0.88723 Alpha virt. eigenvalues -- 0.89054 0.89724 0.90629 0.90741 0.91492 Alpha virt. eigenvalues -- 0.92361 0.93546 0.93844 0.95244 0.95799 Alpha virt. eigenvalues -- 0.95956 0.97000 0.98385 0.98583 0.99240 Alpha virt. eigenvalues -- 1.00084 1.00213 1.01002 1.02173 1.02651 Alpha virt. eigenvalues -- 1.04295 1.04742 1.05560 1.07564 1.09091 Alpha virt. eigenvalues -- 1.10046 1.11739 1.12582 1.13283 1.14124 Alpha virt. eigenvalues -- 1.15437 1.15925 1.16973 1.17119 1.18117 Alpha virt. eigenvalues -- 1.19292 1.19830 1.21291 1.21934 1.22339 Alpha virt. eigenvalues -- 1.23263 1.23521 1.24249 1.25620 1.27057 Alpha virt. eigenvalues -- 1.28053 1.28863 1.29521 1.30949 1.31512 Alpha virt. eigenvalues -- 1.32068 1.32639 1.34547 1.35387 1.36122 Alpha virt. eigenvalues -- 1.36881 1.36948 1.37344 1.37876 1.38337 Alpha virt. eigenvalues -- 1.38624 1.39180 1.39714 1.40048 1.41664 Alpha virt. eigenvalues -- 1.43082 1.43290 1.43679 1.44775 1.45609 Alpha virt. eigenvalues -- 1.46134 1.47739 1.48649 1.49381 1.50259 Alpha virt. eigenvalues -- 1.51753 1.51964 1.52215 1.53552 1.54272 Alpha virt. eigenvalues -- 1.57469 1.59600 1.61076 1.62745 1.63021 Alpha virt. eigenvalues -- 1.64651 1.66074 1.67631 1.68719 1.70481 Alpha virt. eigenvalues -- 1.72241 1.73221 1.74958 1.75041 1.75396 Alpha virt. eigenvalues -- 1.76564 1.77083 1.77260 1.78710 1.79691 Alpha virt. eigenvalues -- 1.80347 1.80721 1.81020 1.81483 1.81991 Alpha virt. eigenvalues -- 1.82461 1.83176 1.84997 1.85762 1.86311 Alpha virt. eigenvalues -- 1.87527 1.88551 1.89151 1.90233 1.91495 Alpha virt. eigenvalues -- 1.91712 1.92515 1.92939 1.93215 1.93266 Alpha virt. eigenvalues -- 1.93544 1.94168 1.95504 1.95966 1.96592 Alpha virt. eigenvalues -- 1.96888 1.97808 1.98160 1.98917 2.00252 Alpha virt. eigenvalues -- 2.00968 2.01519 2.02590 2.04133 2.05181 Alpha virt. eigenvalues -- 2.05574 2.06231 2.06530 2.06881 2.08337 Alpha virt. eigenvalues -- 2.09182 2.09827 2.10762 2.11151 2.11994 Alpha virt. eigenvalues -- 2.12450 2.12997 2.15042 2.15404 2.16215 Alpha virt. eigenvalues -- 2.18234 2.19000 2.21019 2.22140 2.22890 Alpha virt. eigenvalues -- 2.24138 2.24719 2.24962 2.25797 2.26304 Alpha virt. eigenvalues -- 2.27255 2.27768 2.28280 2.28988 2.29516 Alpha virt. eigenvalues -- 2.30110 2.31120 2.31583 2.33113 2.33198 Alpha virt. eigenvalues -- 2.35395 2.35550 2.35730 2.37345 2.37975 Alpha virt. eigenvalues -- 2.39346 2.39876 2.40158 2.41092 2.41581 Alpha virt. eigenvalues -- 2.42369 2.44260 2.45395 2.46054 2.46894 Alpha virt. eigenvalues -- 2.47942 2.49034 2.49321 2.50322 2.50526 Alpha virt. eigenvalues -- 2.50961 2.52585 2.53947 2.54277 2.55746 Alpha virt. eigenvalues -- 2.56765 2.57163 2.58134 2.58553 2.58650 Alpha virt. eigenvalues -- 2.58937 2.59582 2.60250 2.61272 2.61580 Alpha virt. eigenvalues -- 2.62151 2.64409 2.64755 2.66077 2.66291 Alpha virt. eigenvalues -- 2.67163 2.68982 2.69529 2.69861 2.70127 Alpha virt. eigenvalues -- 2.72178 2.73267 2.74992 2.75878 2.76348 Alpha virt. eigenvalues -- 2.77656 2.78807 2.79690 2.80512 2.82343 Alpha virt. eigenvalues -- 2.83453 2.83593 2.84517 2.87171 2.89074 Alpha virt. eigenvalues -- 2.90006 2.91624 2.91861 2.94221 2.95118 Alpha virt. eigenvalues -- 2.98032 2.98502 3.02485 3.05175 3.05430 Alpha virt. eigenvalues -- 3.05875 3.07136 3.09180 3.11165 3.13240 Alpha virt. eigenvalues -- 3.14397 3.18593 3.19704 3.20007 3.20450 Alpha virt. eigenvalues -- 3.24621 3.26000 3.26902 3.31156 3.32630 Alpha virt. eigenvalues -- 3.36168 3.36606 3.39550 3.40809 3.46712 Alpha virt. eigenvalues -- 3.47507 3.48155 3.48674 3.51019 3.52685 Alpha virt. eigenvalues -- 3.54726 3.56610 3.58053 3.78891 3.82174 Alpha virt. eigenvalues -- 3.84466 3.97662 4.04085 4.06504 4.09494 Alpha virt. eigenvalues -- 4.10265 4.11154 4.14992 4.16423 4.16810 Alpha virt. eigenvalues -- 4.19160 4.19627 4.24895 4.29146 4.33087 Alpha virt. eigenvalues -- 4.37442 4.38558 4.43009 4.43551 4.45049 Alpha virt. eigenvalues -- 4.45628 4.50006 4.53883 4.61991 4.64863 Alpha virt. eigenvalues -- 4.65671 4.77654 4.87995 4.91818 5.33277 Alpha virt. eigenvalues -- 5.73247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.338305 -0.000064 -0.000000 0.000003 0.000039 -0.083000 2 F -0.000064 9.108525 -0.000001 0.000014 -0.001177 -0.000000 3 F -0.000000 -0.000001 9.082704 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.227361 -0.005542 0.003613 5 N 0.000039 -0.001177 -0.000000 -0.005542 6.763685 0.000013 6 N -0.083000 -0.000000 -0.000000 0.003613 0.000013 6.897546 7 N -0.000002 -0.000006 -0.000000 -0.016924 0.257922 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.076066 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002790 -0.000072 0.000000 0.222714 -0.040746 -0.004015 11 C -0.064048 -0.005505 -0.000000 -0.063036 0.003880 -0.064993 12 C 0.002956 -0.001818 -0.000000 -0.044335 0.232845 -0.003893 13 C -0.000244 -0.057783 0.000013 -0.055074 -0.012600 0.000050 14 C 0.003517 0.000088 -0.000000 -0.003638 -0.000092 -0.006739 15 C 0.294223 -0.000042 0.000000 -0.004167 0.000407 0.442536 16 C -0.000060 0.268148 0.003337 0.003191 -0.000752 -0.000002 17 C 0.000004 0.003033 0.003232 -0.007860 0.000795 0.000003 18 C -0.088640 -0.000000 -0.000000 0.000341 -0.000006 0.429083 19 C -0.000001 -0.037512 -0.037214 -0.000052 -0.000055 0.000000 20 C -0.000000 -0.000035 -0.041048 0.000934 0.000007 0.000000 21 C -0.000002 0.000433 0.000000 -0.000221 0.382245 -0.000000 22 C 0.317259 0.000000 0.000000 -0.000013 -0.000001 -0.109512 23 C -0.000000 0.002553 0.287670 -0.000015 0.000026 0.000000 24 C 0.003179 -0.000000 -0.000000 0.000030 -0.000000 -0.069283 25 C 0.000000 -0.000001 0.000000 0.000229 -0.109854 -0.000000 26 C 0.000237 0.000000 0.000000 0.000000 0.000000 0.004682 27 C 0.000134 -0.000000 0.000000 -0.000156 0.000000 -0.008446 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000825 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001018 0.012199 0.000000 0.003102 0.000004 0.003735 33 H -0.002093 0.000183 0.000000 -0.000403 -0.035679 0.002061 34 H 0.001680 0.011121 0.000000 0.003475 -0.032507 0.000193 35 H 0.000240 -0.000002 -0.000000 0.007636 -0.000002 0.007914 36 H -0.000166 0.000006 0.000000 -0.000407 -0.000001 0.000268 37 H 0.000888 -0.000000 0.000000 0.000209 0.000001 -0.000252 38 H 0.000012 0.000002 0.000000 0.286985 -0.008393 0.000021 39 H 0.000000 -0.000019 -0.000021 0.020715 0.000046 -0.000000 40 H 0.000000 -0.000529 -0.001565 0.000000 -0.000000 -0.000000 41 H 0.000000 0.000001 -0.000922 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001716 -0.000000 0.000001 -0.041259 0.000000 43 H -0.028589 0.000000 -0.000000 -0.000000 0.000000 0.003907 44 H 0.000000 -0.000000 0.000000 0.000005 0.005042 -0.000000 45 H -0.000046 0.000000 0.000000 0.000000 -0.000000 0.000010 46 H 0.000124 -0.000000 -0.000000 0.000683 -0.000000 0.017205 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 -0.002790 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3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000683 -0.000000 -0.000000 5 N 0.000000 0.005042 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003907 -0.000000 0.000010 0.017205 0.000001 -0.000003 7 N 0.000000 -0.047115 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040263 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000545 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000075 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 0.002390 -0.000000 -0.000001 -0.000451 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000016 -0.000000 0.000000 0.000000 0.000000 18 C -0.006092 0.000000 -0.009925 -0.011203 -0.000161 -0.000155 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006016 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364180 -0.000000 0.004580 0.000679 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005403 0.000000 -0.034332 -0.041083 0.002594 0.002868 25 C 0.000000 0.404367 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002427 -0.000000 0.374480 0.004628 -0.027134 0.000456 27 C -0.000177 0.000000 0.004555 0.375076 0.000518 -0.027755 28 C 0.000065 -0.000000 -0.031824 0.000386 0.379792 0.003897 29 C 0.000002 -0.000000 0.000470 -0.033661 0.003826 0.380507 30 C 0.000000 0.000000 0.003354 0.003572 -0.039735 -0.040658 31 C 0.000000 0.000000 -0.000194 -0.000176 -0.005318 -0.005495 32 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000043 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000187 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000103 -0.000000 -0.000000 0.000000 0.000000 43 H 0.461317 -0.000000 0.002026 -0.000010 -0.000001 0.000000 44 H -0.000000 0.496832 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002026 -0.000000 0.529501 -0.000129 -0.004107 0.000014 46 H -0.000010 -0.000000 -0.000129 0.521421 0.000014 -0.004155 47 H -0.000001 0.000000 -0.004107 0.000014 0.515677 -0.000131 48 H 0.000000 0.000000 0.000014 -0.004155 -0.000131 0.518028 Mulliken charges: 1 1 S 0.307947 2 F -0.303472 3 F -0.296187 4 O -0.579386 5 N -0.282225 6 N -0.463396 7 N -0.327344 8 N -0.513682 9 N -0.541276 10 C 0.218018 11 C -0.149468 12 C -0.122617 13 C -0.010792 14 C -0.382093 15 C 0.034365 16 C 0.340711 17 C -0.150502 18 C 0.253781 19 C -0.242049 20 C -0.193157 21 C 0.273055 22 C -0.391000 23 C 0.361220 24 C 0.053225 25 C 0.206562 26 C -0.157129 27 C -0.146489 28 C -0.118824 29 C -0.113780 30 C 0.038872 31 C 0.281453 32 H 0.164944 33 H 0.198706 34 H 0.186733 35 H 0.161402 36 H 0.144376 37 H 0.146178 38 H 0.349524 39 H 0.163164 40 H 0.180718 41 H 0.166662 42 H 0.199738 43 H 0.203998 44 H 0.175356 45 H 0.161565 46 H 0.166922 47 H 0.173617 48 H 0.172052 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.307947 2 F -0.303472 3 F -0.296187 4 O -0.229863 5 N -0.282225 6 N -0.463396 7 N -0.327344 8 N -0.513682 9 N -0.541276 10 C 0.218018 11 C 0.015476 12 C 0.262822 13 C -0.010792 14 C 0.069863 15 C 0.034365 16 C 0.340711 17 C 0.012662 18 C 0.253781 19 C -0.061331 20 C -0.026494 21 C 0.472793 22 C -0.187002 23 C 0.361220 24 C 0.053225 25 C 0.381918 26 C 0.004436 27 C 0.020433 28 C 0.054793 29 C 0.058273 30 C 0.038872 31 C 0.281453 Electronic spatial extent (au): = 17106.2833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1947 Y= -3.3944 Z= 5.5280 Tot= 8.3106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.9797 YY= -189.5514 ZZ= -165.2950 XY= -5.1200 XZ= 26.6897 YZ= -5.8490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0377 YY= 12.3906 ZZ= 36.6470 XY= -5.1200 XZ= 26.6897 YZ= -5.8490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -596.8167 YYY= 12.8507 ZZZ= -37.0451 XYY= 7.4081 XXY= -155.2599 XXZ= 231.4566 XZZ= -31.9920 YZZ= 13.6723 YYZ= -33.5042 XYZ= 22.9157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25095.3821 YYYY= -2756.9044 ZZZZ= -1952.0347 XXXY= -683.8640 XXXZ= 1701.8857 YYYX= 369.8804 YYYZ= 96.4990 ZZZX= 69.5945 ZZZY= 174.1751 XXYY= -3818.6172 XXZZ= -3363.5578 YYZZ= -782.7049 XXYZ= 116.9932 YYXZ= 60.9628 ZZXY= -34.5682 N-N= 3.115584550368D+03 E-N=-1.043129814292D+04 KE= 1.781317160944D+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 0.001198402 0.000578195 -0.001365832 2 9 -0.000405710 0.000077750 -0.001923303 3 9 -0.002356663 -0.000188562 -0.000654131 4 8 0.001347940 0.001355790 -0.001743754 5 7 -0.002095738 0.000811596 0.000699045 6 7 0.000906044 0.000392231 -0.001991080 7 7 -0.000982945 0.001276709 0.000351392 8 7 -0.000399029 0.001171091 -0.001158079 9 7 0.001393516 0.000491480 -0.000686770 10 6 -0.001311970 -0.000809800 0.002076188 11 6 -0.000512320 -0.000003146 0.000530262 12 6 0.000279028 -0.001210200 0.000857091 13 6 0.000330142 0.000152856 -0.000561112 14 6 -0.000188869 -0.000003823 0.000430559 15 6 -0.001797363 -0.000745932 0.002425471 16 6 0.000444887 -0.000409013 0.002323891 17 6 0.000632088 0.000005396 0.000242511 18 6 0.000264922 -0.000081243 0.000682055 19 6 -0.000839186 -0.000018844 -0.000074075 20 6 -0.001025155 0.000142280 -0.000914842 21 6 0.001916705 -0.004241102 0.002839497 22 6 -0.000130872 -0.000232466 0.000144520 23 6 0.003467227 0.000180206 0.001138334 24 6 -0.000777462 -0.000042870 0.000305647 25 6 0.001305125 0.001470999 -0.003013538 26 6 0.000595086 -0.000532127 0.001231739 27 6 0.000459717 0.000120742 -0.000298469 28 6 0.001296200 -0.000117091 0.000814835 29 6 -0.000313421 0.000714784 -0.002185471 30 6 -0.000162462 -0.000068695 0.000122679 31 6 -0.002442148 -0.000782602 0.000992213 32 1 0.000428305 -0.000011459 -0.000476601 33 1 -0.000368407 0.000344895 0.000416991 34 1 0.000262067 0.000346124 -0.000246311 35 1 -0.000137834 -0.000470200 -0.000415123 36 1 0.000126546 -0.000075790 -0.000050499 37 1 -0.000152291 0.000092025 0.000027463 38 1 -0.000627639 -0.000196301 -0.000418759 39 1 -0.000615345 0.000167709 -0.000398060 40 1 0.000096637 -0.000039075 0.000277421 41 1 0.000308851 0.000041527 -0.000262644 42 1 0.000332001 -0.000064353 0.000138881 43 1 -0.000012322 -0.000152711 0.000353939 44 1 0.000100285 0.000100097 -0.000320879 45 1 0.000236197 0.000317158 -0.000287948 46 1 0.000776998 0.000416819 -0.000437852 47 1 -0.000384472 -0.000230909 0.000504197 48 1 -0.000465293 -0.000040144 -0.000041691 ------------------------------------------------------------------- Cartesian Forces: Max 0.004241102 RMS 0.001014074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003731849 RMS 0.000640488 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00347 0.00375 0.00743 Eigenvalues --- 0.01123 0.01194 0.01269 0.01398 0.01620 Eigenvalues --- 0.01693 0.01694 0.01694 0.01771 0.01794 Eigenvalues --- 0.01984 0.02059 0.02062 0.02124 0.02132 Eigenvalues --- 0.02164 0.02166 0.02168 0.02172 0.02178 Eigenvalues --- 0.02199 0.02203 0.02216 0.02222 0.02224 Eigenvalues --- 0.02240 0.02248 0.02261 0.02285 0.02379 Eigenvalues --- 0.02489 0.02535 0.02566 0.03937 0.04511 Eigenvalues --- 0.04767 0.05061 0.05448 0.05643 0.05719 Eigenvalues --- 0.05788 0.06244 0.06865 0.09159 0.12570 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16522 Eigenvalues --- 0.16734 0.16942 0.18065 0.21983 0.22000 Eigenvalues --- 0.22377 0.22967 0.23128 0.23504 0.23682 Eigenvalues --- 0.23910 0.24000 0.24617 0.24634 0.24995 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.27051 0.27709 0.29270 Eigenvalues --- 0.29466 0.29739 0.32199 0.33395 0.34143 Eigenvalues --- 0.34432 0.34445 0.34487 0.34718 0.34910 Eigenvalues --- 0.35283 0.35337 0.35348 0.35371 0.35448 Eigenvalues --- 0.35450 0.35548 0.35880 0.35881 0.35886 Eigenvalues --- 0.36024 0.39179 0.41013 0.41527 0.42267 Eigenvalues --- 0.42828 0.43016 0.44736 0.45211 0.45309 Eigenvalues --- 0.46538 0.46646 0.47062 0.47413 0.47579 Eigenvalues --- 0.47631 0.47873 0.48005 0.49090 0.51890 Eigenvalues --- 0.52097 0.53673 0.55095 0.57369 0.58258 Eigenvalues --- 0.61092 0.65706 1.25972 RFO step: Lambda=-5.89344100D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07206378 RMS(Int)= 0.00120666 Iteration 2 RMS(Cart)= 0.00230624 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00095 0.00000 -0.00310 -0.00310 3.30816 R2 3.24101 -0.00103 0.00000 -0.00346 -0.00347 3.23754 R3 2.56331 -0.00195 0.00000 -0.00364 -0.00364 2.55967 R4 2.53085 0.00245 0.00000 0.00427 0.00427 2.53512 R5 2.65583 0.00247 0.00000 0.00551 0.00551 2.66134 R6 1.84507 -0.00005 0.00000 -0.00009 -0.00009 1.84497 R7 2.55118 0.00172 0.00000 0.00276 0.00276 2.55394 R8 2.72685 0.00044 0.00000 0.00113 0.00113 2.72798 R9 2.53853 -0.00224 0.00000 -0.00411 -0.00411 2.53442 R10 2.44670 0.00250 0.00000 0.00385 0.00386 2.45055 R11 2.59736 0.00153 0.00000 0.00325 0.00325 2.60061 R12 2.50224 -0.00087 0.00000 -0.00146 -0.00146 2.50078 R13 2.49533 0.00373 0.00000 0.00626 0.00626 2.50159 R14 2.55548 0.00157 0.00000 0.00318 0.00318 2.55866 R15 2.19739 0.00163 0.00000 0.00129 0.00129 2.19868 R16 2.94261 0.00058 0.00000 0.00212 0.00212 2.94473 R17 2.92779 0.00045 0.00000 0.00161 0.00161 2.92940 R18 2.89442 0.00013 0.00000 0.00044 0.00044 2.89486 R19 2.89041 0.00027 0.00000 0.00091 0.00091 2.89132 R20 2.83781 0.00071 0.00000 0.00219 0.00219 2.84001 R21 2.07090 -0.00059 0.00000 -0.00171 -0.00171 2.06918 R22 2.06515 -0.00024 0.00000 -0.00070 -0.00070 2.06446 R23 2.05822 -0.00043 0.00000 -0.00123 -0.00123 2.05699 R24 2.63488 0.00042 0.00000 0.00090 0.00090 2.63578 R25 2.63731 0.00067 0.00000 0.00147 0.00147 2.63878 R26 2.06135 0.00002 0.00000 0.00006 0.00006 2.06140 R27 2.06607 -0.00009 0.00000 -0.00025 -0.00025 2.06582 R28 2.06586 -0.00012 0.00000 -0.00036 -0.00036 2.06550 R29 2.61794 0.00017 0.00000 0.00032 0.00032 2.61826 R30 2.62914 0.00028 0.00000 0.00061 0.00061 2.62976 R31 2.04954 -0.00010 0.00000 -0.00028 -0.00028 2.04926 R32 2.59475 -0.00002 0.00000 -0.00017 -0.00018 2.59458 R33 2.77344 0.00024 0.00000 0.00066 0.00066 2.77410 R34 2.62500 0.00007 0.00000 0.00011 0.00011 2.62511 R35 2.04794 0.00014 0.00000 0.00040 0.00040 2.04834 R36 2.62319 0.00018 0.00000 0.00038 0.00038 2.62357 R37 2.04950 0.00015 0.00000 0.00043 0.00043 2.04994 R38 2.04260 0.00001 0.00000 0.00003 0.00003 2.04263 R39 2.04270 0.00026 0.00000 0.00074 0.00074 2.04344 R40 2.64961 0.00113 0.00000 0.00250 0.00250 2.65211 R41 2.65058 0.00150 0.00000 0.00330 0.00330 2.65389 R42 2.04269 0.00030 0.00000 0.00082 0.00082 2.04351 R43 2.61879 -0.00026 0.00000 -0.00053 -0.00053 2.61825 R44 2.05218 -0.00038 0.00000 -0.00108 -0.00108 2.05109 R45 2.61991 -0.00047 0.00000 -0.00100 -0.00100 2.61891 R46 2.05076 -0.00042 0.00000 -0.00120 -0.00120 2.04957 R47 2.65004 0.00116 0.00000 0.00257 0.00257 2.65261 R48 2.05113 -0.00005 0.00000 -0.00015 -0.00015 2.05098 R49 2.64876 0.00077 0.00000 0.00170 0.00170 2.65047 R50 2.05131 0.00002 0.00000 0.00005 0.00005 2.05136 R51 2.70200 -0.00112 0.00000 -0.00272 -0.00272 2.69928 A1 1.55854 0.00109 0.00000 0.00323 0.00323 1.56177 A2 1.86284 -0.00007 0.00000 -0.00046 -0.00046 1.86239 A3 2.08935 0.00003 0.00000 0.00076 0.00075 2.09010 A4 1.91052 0.00065 0.00000 0.00214 0.00213 1.91265 A5 2.27037 -0.00067 0.00000 -0.00204 -0.00204 2.26833 A6 1.95850 -0.00078 0.00000 -0.00176 -0.00176 1.95674 A7 1.78835 0.00155 0.00000 0.00523 0.00523 1.79358 A8 1.78799 0.00128 0.00000 0.00726 0.00725 1.79524 A9 1.87845 0.00063 0.00000 0.00603 0.00603 1.88448 A10 1.89977 0.00004 0.00000 0.00119 0.00118 1.90095 A11 1.93772 -0.00052 0.00000 -0.00473 -0.00473 1.93299 A12 1.92295 -0.00040 0.00000 -0.00129 -0.00129 1.92166 A13 1.90533 -0.00008 0.00000 -0.00126 -0.00126 1.90406 A14 1.91929 0.00033 0.00000 0.00016 0.00015 1.91944 A15 1.93723 0.00031 0.00000 0.00422 0.00419 1.94142 A16 1.94249 0.00018 0.00000 0.00503 0.00500 1.94748 A17 1.85767 -0.00011 0.00000 -0.00265 -0.00264 1.85503 A18 1.92405 0.00002 0.00000 0.00311 0.00307 1.92712 A19 1.91431 -0.00039 0.00000 -0.00783 -0.00782 1.90649 A20 1.88616 -0.00004 0.00000 -0.00252 -0.00251 1.88364 A21 1.91935 -0.00042 0.00000 -0.00174 -0.00174 1.91760 A22 1.90372 -0.00031 0.00000 -0.00402 -0.00402 1.89970 A23 1.88482 0.00017 0.00000 0.00057 0.00057 1.88540 A24 1.89269 0.00060 0.00000 0.00479 0.00479 1.89748 A25 1.95476 0.00017 0.00000 0.00203 0.00203 1.95679 A26 1.90801 -0.00025 0.00000 -0.00186 -0.00187 1.90614 A27 2.14643 -0.00054 0.00000 -0.00222 -0.00222 2.14422 A28 2.10262 0.00050 0.00000 0.00192 0.00191 2.10453 A29 2.03412 0.00004 0.00000 0.00030 0.00030 2.03443 A30 1.91479 0.00097 0.00000 0.00688 0.00688 1.92167 A31 1.92909 0.00002 0.00000 -0.00031 -0.00031 1.92877 A32 1.92470 -0.00026 0.00000 -0.00205 -0.00205 1.92265 A33 1.90091 -0.00042 0.00000 -0.00184 -0.00184 1.89907 A34 1.89792 -0.00026 0.00000 -0.00074 -0.00074 1.89718 A35 1.89592 -0.00006 0.00000 -0.00205 -0.00206 1.89386 A36 1.98406 -0.00049 0.00000 -0.00129 -0.00130 1.98276 A37 2.12271 -0.00018 0.00000 -0.00097 -0.00099 2.12173 A38 2.17619 0.00067 0.00000 0.00245 0.00244 2.17863 A39 2.08204 -0.00014 0.00000 -0.00056 -0.00057 2.08148 A40 2.04519 0.00016 0.00000 0.00063 0.00063 2.04582 A41 2.15592 -0.00002 0.00000 -0.00004 -0.00004 2.15588 A42 2.13173 0.00003 0.00000 0.00033 0.00033 2.13206 A43 2.05084 0.00072 0.00000 0.00445 0.00445 2.05529 A44 2.10059 -0.00075 0.00000 -0.00475 -0.00476 2.09584 A45 2.00078 0.00022 0.00000 0.00102 0.00101 2.00179 A46 2.07047 0.00124 0.00000 0.00491 0.00491 2.07538 A47 2.21180 -0.00146 0.00000 -0.00585 -0.00585 2.20595 A48 2.05019 -0.00029 0.00000 -0.00137 -0.00137 2.04882 A49 2.11262 -0.00012 0.00000 -0.00096 -0.00096 2.11166 A50 2.12038 0.00041 0.00000 0.00233 0.00233 2.12271 A51 2.06878 -0.00047 0.00000 -0.00205 -0.00205 2.06673 A52 2.12448 -0.00015 0.00000 -0.00136 -0.00136 2.12312 A53 2.08992 0.00062 0.00000 0.00341 0.00341 2.09334 A54 1.92990 -0.00143 0.00000 -0.00593 -0.00594 1.92396 A55 2.13975 0.00042 0.00000 0.00112 0.00113 2.14088 A56 2.21353 0.00101 0.00000 0.00481 0.00481 2.21834 A57 1.92289 -0.00004 0.00000 -0.00117 -0.00117 1.92172 A58 2.11150 -0.00025 0.00000 -0.00113 -0.00113 2.11037 A59 2.24871 0.00029 0.00000 0.00228 0.00228 2.25100 A60 2.07019 -0.00022 0.00000 -0.00085 -0.00085 2.06934 A61 2.08737 -0.00050 0.00000 -0.00197 -0.00197 2.08541 A62 2.12562 0.00071 0.00000 0.00282 0.00282 2.12844 A63 2.12825 -0.00126 0.00000 -0.00505 -0.00505 2.12320 A64 2.07838 0.00120 0.00000 0.00476 0.00476 2.08314 A65 2.07655 0.00005 0.00000 0.00029 0.00029 2.07684 A66 2.00772 -0.00205 0.00000 -0.00852 -0.00852 1.99920 A67 2.12138 0.00084 0.00000 0.00309 0.00309 2.12447 A68 2.15405 0.00121 0.00000 0.00543 0.00543 2.15948 A69 2.10798 -0.00014 0.00000 -0.00045 -0.00045 2.10753 A70 2.09726 0.00034 0.00000 0.00193 0.00193 2.09919 A71 2.07783 -0.00020 0.00000 -0.00144 -0.00144 2.07639 A72 2.10577 0.00043 0.00000 0.00200 0.00200 2.10776 A73 2.06864 0.00069 0.00000 0.00462 0.00462 2.07326 A74 2.10878 -0.00112 0.00000 -0.00662 -0.00662 2.10216 A75 2.09139 -0.00053 0.00000 -0.00223 -0.00223 2.08915 A76 2.10484 -0.00042 0.00000 -0.00318 -0.00318 2.10166 A77 2.08693 0.00096 0.00000 0.00542 0.00542 2.09235 A78 2.09317 -0.00100 0.00000 -0.00445 -0.00445 2.08872 A79 2.10344 0.00002 0.00000 -0.00076 -0.00076 2.10267 A80 2.08658 0.00098 0.00000 0.00521 0.00521 2.09179 A81 2.09147 0.00119 0.00000 0.00487 0.00487 2.09633 A82 2.09394 -0.00033 0.00000 -0.00137 -0.00137 2.09256 A83 2.09777 -0.00086 0.00000 -0.00349 -0.00349 2.09429 A84 3.14037 0.00005 0.00000 0.00272 0.00272 3.14309 A85 3.14083 -0.00000 0.00000 -0.00008 -0.00008 3.14075 D1 0.00546 -0.00006 0.00000 -0.00244 -0.00244 0.00302 D2 -3.11451 -0.00020 0.00000 -0.01202 -0.01200 -3.12651 D3 -0.00536 0.00008 0.00000 0.00445 0.00445 -0.00091 D4 3.12376 0.00007 0.00000 0.00334 0.00334 3.12710 D5 -2.82887 -0.00043 0.00000 -0.02832 -0.02833 -2.85719 D6 -0.74496 -0.00053 0.00000 -0.02575 -0.02575 -0.77070 D7 1.37007 -0.00042 0.00000 -0.02777 -0.02776 1.34231 D8 3.00285 -0.00009 0.00000 -0.00148 -0.00150 3.00135 D9 0.01654 -0.00010 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-0.00490 -3.13046 D28 -0.00963 0.00002 0.00000 0.00018 0.00019 -0.00945 D29 3.14020 0.00000 0.00000 0.00036 0.00036 3.14056 D30 -0.89789 -0.00024 0.00000 -0.05923 -0.05924 -0.95713 D31 1.25204 0.00013 0.00000 -0.04862 -0.04861 1.20343 D32 -2.98001 0.00012 0.00000 -0.05052 -0.05052 -3.03054 D33 -2.96697 -0.00043 0.00000 -0.06351 -0.06351 -3.03048 D34 -0.81703 -0.00006 0.00000 -0.05289 -0.05288 -0.86992 D35 1.23410 -0.00007 0.00000 -0.05480 -0.05480 1.17930 D36 1.20687 -0.00054 0.00000 -0.06209 -0.06210 1.14478 D37 -2.92637 -0.00017 0.00000 -0.05148 -0.05147 -2.97784 D38 -0.87524 -0.00018 0.00000 -0.05338 -0.05338 -0.92863 D39 1.24686 -0.00050 0.00000 -0.03233 -0.03233 1.21453 D40 -0.83342 -0.00025 0.00000 -0.02931 -0.02930 -0.86273 D41 -2.94045 -0.00045 0.00000 -0.03146 -0.03146 -2.97191 D42 -2.98037 0.00005 0.00000 -0.02505 -0.02505 -3.00542 D43 1.22253 0.00031 0.00000 -0.02203 -0.02203 1.20050 D44 -0.88450 0.00010 0.00000 -0.02418 -0.02419 -0.90868 D45 -0.87941 -0.00009 0.00000 -0.02734 -0.02734 -0.90675 D46 -2.95970 0.00016 0.00000 -0.02432 -0.02432 -2.98401 D47 1.21646 -0.00004 0.00000 -0.02647 -0.02647 1.18999 D48 -3.03477 -0.00009 0.00000 -0.06026 -0.06026 -3.09503 D49 0.10266 -0.00010 0.00000 -0.06076 -0.06076 0.04190 D50 1.18033 -0.00050 0.00000 -0.06402 -0.06402 1.11631 D51 -1.96542 -0.00050 0.00000 -0.06453 -0.06453 -2.02995 D52 -0.93125 -0.00016 0.00000 -0.06173 -0.06173 -0.99298 D53 2.20618 -0.00017 0.00000 -0.06224 -0.06224 2.14395 D54 1.11611 0.00022 0.00000 0.00859 0.00860 1.12471 D55 -0.98037 0.00011 0.00000 0.00665 0.00666 -0.97372 D56 -3.07704 0.00035 0.00000 0.01074 0.01074 -3.06630 D57 -1.04439 -0.00023 0.00000 -0.00300 -0.00300 -1.04739 D58 -3.14088 -0.00034 0.00000 -0.00493 -0.00494 3.13737 D59 1.04564 -0.00011 0.00000 -0.00085 -0.00086 1.04478 D60 -3.11923 0.00004 0.00000 0.00304 0.00304 -3.11619 D61 1.06746 -0.00007 0.00000 0.00111 0.00110 1.06857 D62 -1.02920 0.00016 0.00000 0.00519 0.00519 -1.02401 D63 1.88995 -0.00012 0.00000 0.00164 0.00164 1.89159 D64 -1.22756 -0.00026 0.00000 -0.00897 -0.00898 -1.23654 D65 -2.23578 0.00041 0.00000 0.01280 0.01281 -2.22297 D66 0.92990 0.00028 0.00000 0.00219 0.00219 0.93209 D67 -0.14384 -0.00007 0.00000 0.00355 0.00355 -0.14028 D68 3.02185 -0.00021 0.00000 -0.00706 -0.00707 3.01478 D69 -0.00090 -0.00013 0.00000 -0.00583 -0.00583 -0.00673 D70 3.13232 -0.00003 0.00000 -0.00141 -0.00142 3.13091 D71 -3.13848 -0.00012 0.00000 -0.00535 -0.00535 3.13935 D72 -0.00526 -0.00002 0.00000 -0.00093 -0.00093 -0.00620 D73 -3.13499 0.00003 0.00000 0.00159 0.00160 -3.13339 D74 0.01421 -0.00007 0.00000 -0.00314 -0.00315 0.01107 D75 0.00271 0.00003 0.00000 0.00111 0.00112 0.00382 D76 -3.13128 -0.00008 0.00000 -0.00362 -0.00363 -3.13490 D77 3.13678 0.00012 0.00000 0.00503 0.00503 -3.14138 D78 -0.00200 0.00008 0.00000 0.00363 0.00363 0.00163 D79 0.00340 0.00002 0.00000 0.00070 0.00070 0.00410 D80 -3.13538 -0.00002 0.00000 -0.00070 -0.00070 -3.13608 D81 0.00150 -0.00003 0.00000 -0.00109 -0.00109 0.00041 D82 3.14157 -0.00002 0.00000 -0.00068 -0.00067 3.14090 D83 3.13527 0.00009 0.00000 0.00381 0.00380 3.13907 D84 -0.00784 0.00010 0.00000 0.00422 0.00422 -0.00363 D85 0.00451 -0.00010 0.00000 -0.00574 -0.00574 -0.00123 D86 -3.12335 -0.00008 0.00000 -0.00448 -0.00448 -3.12783 D87 3.12730 -0.00000 0.00000 -0.00024 -0.00025 3.12705 D88 -0.00056 0.00001 0.00000 0.00102 0.00101 0.00045 D89 -2.95467 0.00002 0.00000 0.00102 0.00102 -2.95366 D90 0.19048 0.00002 0.00000 0.00114 0.00114 0.19163 D91 0.20639 -0.00007 0.00000 -0.00464 -0.00464 0.20175 D92 -2.93164 -0.00006 0.00000 -0.00451 -0.00451 -2.93615 D93 3.14147 0.00002 0.00000 0.00106 0.00106 -3.14066 D94 0.00119 -0.00001 0.00000 -0.00063 -0.00063 0.00056 D95 -0.00296 0.00006 0.00000 0.00247 0.00247 -0.00049 D96 3.13995 0.00002 0.00000 0.00077 0.00077 3.14073 D97 3.13938 -0.00002 0.00000 -0.00088 -0.00088 3.13850 D98 -0.00354 0.00002 0.00000 0.00083 0.00083 -0.00271 D99 -0.00072 -0.00003 0.00000 -0.00128 -0.00128 -0.00200 D100 3.13954 0.00001 0.00000 0.00043 0.00043 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00101 -0.00100 -3.12925 D102 0.02918 -0.00009 0.00000 -0.00393 -0.00393 0.02525 D103 0.00978 -0.00002 0.00000 -0.00113 -0.00112 0.00866 D104 -3.11597 -0.00009 0.00000 -0.00405 -0.00405 -3.12002 D105 3.12959 0.00003 0.00000 0.00159 0.00159 3.13118 D106 -0.00941 0.00006 0.00000 0.00297 0.00297 -0.00644 D107 -0.00854 0.00004 0.00000 0.00172 0.00172 -0.00682 D108 3.13564 0.00007 0.00000 0.00310 0.00310 3.13875 D109 -0.00425 -0.00001 0.00000 -0.00028 -0.00028 -0.00453 D110 -3.13874 -0.00003 0.00000 -0.00121 -0.00121 -3.13995 D111 3.12168 0.00006 0.00000 0.00264 0.00263 3.12431 D112 -0.01281 0.00004 0.00000 0.00171 0.00171 -0.01111 D113 0.00180 -0.00002 0.00000 -0.00091 -0.00091 0.00088 D114 -3.13812 0.00001 0.00000 0.00041 0.00041 -3.13772 D115 3.14074 -0.00005 0.00000 -0.00231 -0.00230 3.13844 D116 0.00082 -0.00002 0.00000 -0.00098 -0.00098 -0.00016 D117 -0.00264 0.00002 0.00000 0.00110 0.00110 -0.00154 D118 -3.14086 -0.00000 0.00000 -0.00028 -0.00028 -3.14114 D119 3.13192 0.00004 0.00000 0.00199 0.00199 3.13391 D120 -0.00630 0.00001 0.00000 0.00061 0.00061 -0.00569 D121 0.00386 -0.00001 0.00000 -0.00051 -0.00051 0.00335 D122 -3.14111 0.00002 0.00000 0.00088 0.00088 -3.14023 D123 -3.13939 -0.00004 0.00000 -0.00182 -0.00182 -3.14122 D124 -0.00117 -0.00001 0.00000 -0.00044 -0.00044 -0.00161 Item Value Threshold Converged? Maximum Force 0.003732 0.000002 NO RMS Force 0.000640 0.000001 NO Maximum Displacement 0.374369 0.000006 NO RMS Displacement 0.072166 0.000004 NO Predicted change in Energy=-3.132399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.773775 -1.637082 2.647874 2 9 0 -3.567276 -1.104736 1.732202 3 9 0 -6.933189 -0.943515 -1.524497 4 8 0 -0.766899 0.280906 -1.176046 5 7 0 -2.129156 2.000882 0.768024 6 7 0 1.548120 -1.069649 0.272454 7 7 0 -1.800255 2.712529 -0.332840 8 7 0 -3.696238 3.513752 0.581782 9 7 0 8.586861 0.950011 -1.776473 10 6 0 -1.500509 -0.211563 -0.079387 11 6 0 -0.881326 -1.579246 0.338114 12 6 0 -1.395605 0.800105 1.090467 13 6 0 -2.969566 -0.421676 -0.459417 14 6 0 -0.828413 -2.547874 -0.845070 15 6 0 0.486559 -1.407207 0.936362 16 6 0 -3.933194 -0.851217 0.452921 17 6 0 -3.407784 -0.179568 -1.762964 18 6 0 2.655428 -0.967286 1.083179 19 6 0 -5.267470 -1.034003 0.127395 20 6 0 -4.735944 -0.350367 -2.141635 21 6 0 -3.265699 2.482939 1.292039 22 6 0 2.423460 -1.241706 2.408317 23 6 0 -5.646620 -0.775275 -1.183724 24 6 0 3.937527 -0.572710 0.486914 25 6 0 -2.771262 3.608951 -0.402412 26 6 0 5.141485 -0.663784 1.202334 27 6 0 3.963658 -0.087335 -0.830659 28 6 0 6.339261 -0.272504 0.626229 29 6 0 5.155976 0.304966 -1.418113 30 6 0 6.351281 0.215723 -0.689777 31 6 0 7.583843 0.619756 -1.288002 32 1 0 -1.538213 -1.990330 1.111715 33 1 0 -0.344248 1.057748 1.237927 34 1 0 -1.799256 0.397591 2.017781 35 1 0 -0.156813 -2.163970 -1.614172 36 1 0 -1.823477 -2.677476 -1.278784 37 1 0 -0.463222 -3.524278 -0.516514 38 1 0 -0.984618 1.229253 -1.256255 39 1 0 -2.673266 0.149114 -2.489892 40 1 0 -5.983154 -1.364805 0.871227 41 1 0 -5.067460 -0.159216 -3.156676 42 1 0 -3.726899 2.060347 2.173563 43 1 0 3.115889 -1.220408 3.238608 44 1 0 -2.801847 4.354490 -1.185109 45 1 0 5.148110 -1.054723 2.214854 46 1 0 3.031670 -0.020867 -1.381388 47 1 0 7.267365 -0.346698 1.183960 48 1 0 5.170205 0.682828 -2.435659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468397 0.000000 3 F 8.791303 4.686305 0.000000 4 O 4.546945 4.268492 6.296330 0.000000 5 N 5.019525 3.555656 6.083080 2.931462 0.000000 6 N 2.562071 5.319716 8.670499 3.046549 4.816234 7 N 5.867657 4.685966 6.413557 2.773376 1.351487 8 N 7.126068 4.761358 5.897583 4.703434 2.186140 9 N 9.344100 12.816233 15.637164 9.396862 11.063987 10 C 3.826542 2.889834 5.669048 1.408321 2.451166 11 C 2.842129 3.063163 6.363845 2.401237 3.815655 12 C 3.615467 2.959121 6.367345 2.408717 1.443584 13 C 5.014486 2.372135 4.137272 2.420521 2.842831 14 C 3.949329 4.028195 6.348535 2.848740 4.998518 15 C 1.750602 4.142273 7.830932 2.980461 4.299462 16 C 5.252709 1.354521 3.594256 3.736397 3.389441 17 C 6.250222 3.619055 3.615102 2.744228 3.577031 18 C 2.537226 6.257968 9.936907 4.286536 5.639290 19 C 6.573672 2.339032 2.347670 4.866527 4.412476 20 C 7.412964 4.116003 2.358087 4.133302 4.559587 21 C 5.927074 3.627135 5.755341 4.145407 1.341156 22 C 1.713234 6.030324 10.153956 5.034321 5.825054 23 C 7.526309 3.596504 1.341526 4.992720 4.887629 24 C 3.976426 7.625999 11.061454 5.062185 6.595987 25 C 7.027972 5.235366 6.269422 3.961296 2.090001 26 C 4.702529 8.736001 12.381907 6.438798 7.755726 27 C 4.967621 8.019871 10.952430 4.757421 6.636175 28 C 6.076492 10.002763 13.462311 7.352004 8.769406 29 C 6.285498 9.381198 12.153927 5.927868 7.792848 30 C 6.758800 10.295017 13.361054 7.135068 8.788049 31 C 8.182998 11.680880 14.602875 8.358363 10.023826 32 H 2.798188 2.299213 6.095179 3.314707 4.049335 33 H 3.240376 3.912615 7.419582 2.570872 2.072730 34 H 3.340269 2.337613 6.379935 3.358557 2.059434 35 H 4.394159 4.894022 6.885988 2.557650 5.187580 36 H 4.821491 3.818427 5.401496 3.143077 5.115652 37 H 3.886518 4.532777 7.038242 3.873838 5.912087 38 H 5.152673 4.587864 6.338641 0.976318 2.450119 39 H 6.439660 4.494160 4.502530 2.319008 3.786702 40 H 6.991902 2.577864 2.611426 5.840292 5.117792 41 H 8.366415 5.200547 2.600015 4.755148 5.357510 42 H 5.843973 3.199692 5.742745 4.811226 2.128816 43 H 2.451139 6.851813 11.124200 6.067878 6.632571 44 H 7.960890 6.236966 6.726963 4.553591 3.131567 45 H 4.434124 8.728884 12.647250 6.947621 8.024254 46 H 4.893382 7.376673 10.008505 3.816065 5.944877 47 H 6.780476 10.874955 14.468852 8.397197 9.694264 48 H 7.110055 9.844289 12.246116 6.082546 8.079698 6 7 8 9 10 6 N 0.000000 7 N 5.087521 0.000000 8 N 6.971840 2.252386 0.000000 9 N 7.604012 10.634036 12.767484 0.000000 10 C 3.186573 2.950321 4.374511 10.294872 0.000000 11 C 2.483186 4.440038 5.824237 10.025726 1.558285 12 C 3.581989 2.418039 3.593822 10.387080 1.550172 13 C 4.622228 3.347618 4.135184 11.711838 1.531894 14 C 3.013622 5.373890 6.855920 10.087124 2.548791 15 C 1.296778 4.879817 6.468180 8.861763 2.531749 16 C 5.488633 4.226953 4.373295 12.843924 2.571083 17 C 5.431037 3.604667 4.384251 12.047723 2.544239 18 C 1.376183 5.949727 7.789401 6.858246 4.381151 19 C 6.817228 5.125416 4.832940 14.124571 3.861239 20 C 6.770130 4.612086 4.840393 13.391095 3.839293 21 C 6.069044 2.200107 1.323785 12.338914 3.501006 22 C 2.314677 6.402319 7.962494 7.765539 4.758928 23 C 7.346523 5.261492 5.031576 14.349910 4.327536 24 C 2.449940 6.662353 8.659247 5.390538 5.479358 25 C 6.403266 1.323355 1.353987 11.745849 4.039243 26 C 3.733854 7.870451 9.795011 4.832002 6.779631 27 C 2.831364 6.427266 8.581190 4.831631 5.516970 28 C 4.869869 8.722498 10.726088 3.509875 7.871697 29 C 4.214761 7.440654 9.625881 3.509341 6.809389 30 C 5.064428 8.532819 10.651127 2.591891 7.887063 31 C 6.459029 9.661953 11.794555 1.163494 9.202026 32 H 3.328282 4.926691 5.935725 10.931804 2.141065 33 H 3.006495 2.706579 4.206938 9.426713 2.164118 34 H 4.050171 3.299145 3.920599 11.071267 2.204185 35 H 2.768337 5.303107 7.041752 9.283051 2.823646 36 H 4.044640 5.472431 6.730546 11.035465 2.761085 37 H 3.270042 6.381156 7.822565 10.174023 3.498733 38 H 3.746554 1.928229 3.993770 9.589672 1.930572 39 H 5.189995 3.462097 4.669309 11.311094 2.704806 40 H 7.560803 5.964148 5.395747 14.988463 4.725224 41 H 7.506912 5.186096 5.417288 13.768653 4.711219 42 H 6.421598 3.227903 2.155712 12.979380 3.897970 43 H 3.358376 7.238212 8.710688 7.732611 5.773906 44 H 7.104083 2.103708 2.151437 11.901381 4.874930 45 H 4.090607 8.304380 10.087636 5.636901 7.083686 46 H 2.456839 5.649638 7.849352 5.653215 4.719345 47 H 5.836374 9.689236 11.638999 3.490944 8.859454 48 H 4.850211 7.558363 9.784319 3.489907 7.130945 11 12 13 14 15 11 C 0.000000 12 C 2.547906 0.000000 13 C 2.517294 2.524330 0.000000 14 C 1.530021 3.908576 3.042036 0.000000 15 C 1.502867 2.904912 3.855420 2.490737 0.000000 16 C 3.139602 3.093975 1.394792 3.768699 4.480742 17 C 3.571641 3.626388 1.396384 3.620022 4.894831 18 C 3.665821 4.419795 5.858143 4.284103 2.217899 19 C 4.424924 4.391218 2.449420 4.789857 5.822590 20 C 4.745248 4.788312 2.440294 4.666789 6.153496 21 C 4.805887 2.523849 3.404715 5.984704 5.416565 22 C 3.914241 4.526696 6.162879 4.781765 2.438366 23 C 5.066595 5.071971 2.795759 5.145086 6.519968 24 C 4.925100 5.539964 6.973255 5.328193 3.578767 25 C 5.571142 3.465651 4.035905 6.471252 6.129237 26 C 6.152983 6.699927 8.283066 6.586450 4.721414 27 C 5.202471 5.761942 6.951201 5.386873 4.117602 28 C 7.343533 7.822670 9.373108 7.662739 5.969745 29 C 6.563811 7.032877 8.214106 6.654321 5.502595 30 C 7.522572 7.970259 9.345456 7.694777 6.298667 31 C 8.896008 9.290862 10.636991 8.999784 7.708944 32 H 1.094965 2.794157 2.641572 2.154919 2.114351 33 H 2.837579 1.092464 3.458608 4.192112 2.618622 34 H 2.751683 1.088514 2.859604 4.220689 3.106720 35 H 2.162924 4.199453 3.504372 1.090847 2.737123 36 H 2.169819 4.229656 2.659608 1.093187 3.443359 37 H 2.165260 4.706592 3.988879 1.093013 2.737686 38 H 3.231152 2.420781 2.701950 3.802651 3.731333 39 H 3.767744 3.856835 2.129888 3.658233 4.913842 40 H 5.134086 5.077450 3.426633 5.560277 6.470179 41 H 5.635047 5.695703 3.427134 5.386904 7.011245 42 H 4.971196 2.862908 3.696833 6.224875 5.595339 43 H 4.951703 5.389857 7.165621 5.830618 3.499801 44 H 6.420112 4.448530 4.833893 7.186981 6.965013 45 H 6.336512 6.893827 8.570248 6.878333 4.846530 46 H 4.549371 5.136616 6.084859 4.644743 3.710996 47 H 8.284673 8.739048 10.368272 8.631556 6.867701 48 H 7.030777 7.453669 8.448747 6.996486 6.138022 16 17 18 19 20 16 C 0.000000 17 C 2.374303 0.000000 18 C 6.619715 6.744151 0.000000 19 C 1.385522 2.786028 7.980619 0.000000 20 C 2.761699 1.391607 8.087792 2.428658 0.000000 21 C 3.502323 4.054895 6.856195 4.210981 4.688215 22 C 6.662064 7.247836 1.372992 8.024721 8.529573 23 C 2.370697 2.388047 8.608119 1.389147 1.388334 24 C 7.875721 7.692211 1.467992 9.223558 9.065749 25 C 4.687726 4.075431 7.252440 5.297997 4.749849 26 C 9.107499 9.061868 2.507347 10.470860 10.432830 27 C 8.036875 7.430737 2.479628 9.328868 8.801756 28 C 10.290203 10.036024 3.776527 11.642377 11.416098 29 C 9.351500 8.584386 3.758700 10.622131 9.939971 30 C 10.402622 9.825851 4.266406 11.714307 11.196201 31 C 11.740388 11.030883 5.694776 13.034359 12.387371 32 H 2.732677 3.877878 4.316718 3.973765 4.847603 33 H 4.140159 4.463357 3.622535 5.463225 5.717624 34 H 2.926089 4.149037 4.751903 4.201372 5.146292 35 H 4.500805 3.811667 4.076327 5.516222 4.953364 36 H 3.284042 2.997333 5.344549 4.066871 3.826541 37 H 4.486175 4.627221 4.338571 5.449486 5.565149 38 H 3.992960 2.848379 4.852594 5.037820 4.165518 39 H 3.353838 1.084423 6.512154 3.870382 2.150675 40 H 2.154318 3.869920 8.650320 1.083937 3.414961 41 H 3.846377 2.167342 8.847165 3.404464 1.084780 42 H 3.388269 4.540407 7.147699 4.016859 5.044863 43 H 7.588539 8.285975 2.218551 8.943999 9.557995 44 H 5.573372 4.610722 7.952879 6.069417 5.176036 45 H 9.252887 9.475878 2.738942 10.622723 10.824493 46 H 7.250069 6.452702 2.666712 8.495799 7.811681 47 H 11.235724 11.075699 4.654595 12.598049 12.455482 48 H 9.673110 8.647436 4.629168 10.884017 9.964222 21 22 23 24 25 21 C 0.000000 22 C 6.890978 0.000000 23 C 4.734358 8.845705 0.000000 24 C 7.865856 2.536088 9.730773 0.000000 25 C 2.093689 7.642918 5.300902 7.955190 0.000000 26 C 8.977229 3.029199 11.049385 1.403436 9.134716 27 C 7.960889 3.767724 9.641335 1.404376 7.694483 28 C 10.014541 4.410067 12.132191 2.424429 9.956176 29 C 9.111153 4.949788 10.859002 2.425708 8.648068 30 C 10.077409 5.210573 12.048888 2.798649 9.737422 31 C 11.306662 6.614935 13.304214 4.227046 10.814239 32 H 4.798631 4.235146 4.860495 5.690672 5.930003 33 H 3.250996 3.783848 6.110607 4.642845 3.884552 34 H 2.650629 4.546553 5.140764 6.016288 4.137023 35 H 6.301190 4.867113 5.679061 4.869321 6.452156 36 H 5.942981 5.804534 4.271279 6.382546 6.417592 37 H 6.871055 4.700820 5.905066 5.393071 7.498202 38 H 3.642645 5.581193 5.075199 5.523878 3.095821 39 H 4.483383 7.204404 3.376596 7.285945 4.041986 40 H 4.729353 8.546868 2.164169 9.959670 6.056125 41 H 5.478904 9.394403 2.146507 9.722989 5.201690 42 H 1.080913 6.984667 4.795566 8.277754 3.153896 43 H 7.630765 1.081339 9.825311 2.943878 8.440277 44 H 3.139128 8.457775 5.865767 8.514232 1.081379 45 H 9.173812 2.737903 11.320540 2.164169 9.555961 46 H 7.285129 4.027682 8.713261 2.148409 6.914333 47 H 10.907060 5.075777 13.136233 3.409513 10.905860 48 H 9.396840 5.891735 10.986223 3.411349 8.704206 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.385520 2.792903 0.000000 29 C 2.793820 1.385866 2.431660 0.000000 30 C 2.411893 2.410900 1.403703 1.402566 0.000000 31 C 3.716767 3.716837 2.451406 2.451644 1.428399 32 H 6.810748 6.137164 8.077204 7.515356 8.387858 33 H 5.749626 4.914093 6.842005 6.154161 7.018202 34 H 7.068618 6.446700 8.283774 7.758170 8.590414 35 H 6.185080 4.680233 7.127132 5.861724 6.990903 36 H 7.663001 6.356145 8.720279 7.591254 8.691617 37 H 6.523005 5.613246 7.625856 6.859401 7.775287 38 H 6.867124 5.138090 7.709620 6.211876 7.427218 39 H 8.681225 6.845270 9.545345 7.903799 9.202571 40 H 11.151621 10.171893 12.373159 11.493887 12.532881 41 H 11.112070 9.326125 12.018173 10.380593 11.688192 42 H 9.328044 8.531269 10.448159 9.740995 10.638190 43 H 2.925624 4.308306 4.255957 5.307897 5.287952 44 H 9.694302 8.101081 10.404321 8.931959 10.057560 45 H 1.085391 3.407920 2.134113 3.879081 3.390949 46 H 3.397099 1.084583 3.877371 2.149463 3.399135 47 H 2.149477 3.878201 1.085332 3.413710 2.160190 48 H 3.879328 2.150565 3.413870 1.085533 2.158989 31 32 33 34 35 31 C 0.000000 32 H 9.786883 0.000000 33 H 8.332273 3.276014 0.000000 34 H 9.950884 2.567346 1.777929 0.000000 35 H 8.232452 3.060861 4.306863 4.738174 0.000000 36 H 9.968424 2.503603 4.740660 4.508211 1.775934 37 H 9.084242 2.481881 4.907870 4.856819 1.774592 38 H 8.590170 4.034781 2.580781 3.474853 3.511029 39 H 10.338004 4.340177 4.488494 4.598342 3.528424 40 H 13.880351 4.495177 6.148211 4.682481 6.384522 41 H 12.812267 5.833329 6.565232 6.145420 5.523840 42 H 11.915981 4.725024 3.650062 2.550458 6.703529 43 H 6.621103 5.174661 4.600572 5.316671 5.928773 44 H 11.037273 6.865051 4.772778 5.188521 7.047739 45 H 4.583304 6.840994 5.965142 7.100279 6.635818 46 H 4.597977 5.565804 4.406931 5.921765 3.848831 47 H 2.672973 8.957955 7.740286 9.135253 8.139437 48 H 2.673339 8.045651 6.636640 8.275740 6.095590 36 37 38 39 40 36 H 0.000000 37 H 1.774379 0.000000 38 H 3.995838 4.838918 0.000000 39 H 3.190382 4.719356 2.353740 0.000000 40 H 4.862979 6.087594 6.020022 4.954233 0.000000 41 H 4.515699 6.284354 4.712647 2.504363 4.303015 42 H 6.163496 7.005437 4.469281 5.148860 4.303304 43 H 6.850344 5.676160 6.558871 8.258669 9.403081 44 H 7.100319 8.245676 3.615867 4.405018 6.859998 45 H 7.965040 6.711641 7.407800 9.206399 11.216351 46 H 5.535391 5.023561 4.208210 5.814118 9.388689 47 H 9.702631 8.529397 8.748343 10.609391 13.293254 48 H 7.844845 7.288234 6.290582 7.861795 11.812100 41 42 43 44 45 41 H 0.000000 42 H 5.927479 0.000000 43 H 10.439970 7.662991 0.000000 44 H 5.421588 4.171270 9.255721 0.000000 45 H 11.576405 9.405911 2.281544 10.199077 0.000000 46 H 8.292569 7.915010 4.773924 7.294670 4.298969 47 H 13.077622 11.298099 4.713777 11.362337 2.460749 48 H 10.297509 10.114393 6.327702 8.865585 4.964559 46 47 48 46 H 0.000000 47 H 4.962690 0.000000 48 H 2.485962 4.308091 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2826175 0.0631220 0.0602775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3109.7344675492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3109.6803786786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.009708 -0.008769 -0.011383 Rot= 0.999999 0.000959 0.000166 -0.000601 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3023. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2664 1907. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 65. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 804 239. Error on total polarization charges = 0.01057 SCF Done: E(RAPFD) = -1794.26281536 A.U. after 11 cycles NFock= 11 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 0.000140107 -0.000075286 -0.000419959 2 9 -0.000302129 0.000837122 -0.000482216 3 9 -0.000812126 -0.000133482 -0.000225316 4 8 0.000823838 -0.001217023 -0.000381703 5 7 -0.000299332 0.000864640 -0.000461361 6 7 0.000852138 0.000379618 -0.000565232 7 7 0.000254375 -0.000486787 -0.000501646 8 7 -0.001275781 0.001422697 0.000128348 9 7 0.000174048 0.000021032 -0.000024213 10 6 -0.000337861 -0.000978316 0.000146830 11 6 -0.000060149 0.000209505 0.000258986 12 6 0.000565982 -0.000678169 -0.000446297 13 6 -0.000189546 0.000462746 -0.000231239 14 6 0.000263314 0.000362281 0.000204093 15 6 -0.000481895 0.000207130 0.000697466 16 6 0.000329355 -0.000134320 0.001234131 17 6 0.000295074 0.000494375 0.000655983 18 6 -0.000162945 -0.000405715 -0.000503371 19 6 -0.000513658 -0.000041599 -0.000365772 20 6 -0.000564227 0.000020531 -0.000106591 21 6 0.000698889 -0.000232971 -0.001435408 22 6 -0.000262521 0.000132522 0.000270816 23 6 0.001318409 0.000236997 0.000450312 24 6 -0.000405810 0.000114717 -0.000275347 25 6 -0.000373371 -0.001215250 0.001918367 26 6 -0.000100747 -0.000025392 0.000019224 27 6 -0.000156773 -0.000402936 0.000875828 28 6 0.000233505 0.000150549 -0.000302104 29 6 0.000299852 0.000172652 -0.000288770 30 6 0.000012067 -0.000114628 0.000366695 31 6 -0.000156171 0.000011521 -0.000126298 32 1 0.000515045 -0.000064474 -0.000415963 33 1 0.000020823 -0.000032003 0.000203936 34 1 -0.000541597 -0.000326295 0.000248601 35 1 0.000100412 -0.000014021 -0.000301070 36 1 0.000105444 -0.000050272 0.000019430 37 1 0.000100032 -0.000022931 -0.000053429 38 1 0.000499202 0.000737669 0.000462081 39 1 -0.000426256 -0.000410859 -0.000365011 40 1 0.000075959 -0.000036917 -0.000004894 41 1 0.000126738 -0.000002752 0.000056468 42 1 -0.000067868 0.000358944 -0.000042582 43 1 -0.000203395 0.000020466 0.000045670 44 1 -0.000034554 -0.000134569 0.000162308 45 1 0.000070371 0.000044094 -0.000071557 46 1 -0.000051462 0.000038875 -0.000113201 47 1 -0.000066701 -0.000008998 -0.000025926 48 1 -0.000028107 -0.000054713 0.000110901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918367 RMS 0.000475327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002142082 RMS 0.000424355 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.91D-05 DEPred=-3.13D-04 R= 2.21D-01 Trust test= 2.21D-01 RLast= 2.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00226 0.00254 0.00375 0.00566 0.00746 Eigenvalues --- 0.01129 0.01193 0.01253 0.01394 0.01680 Eigenvalues --- 0.01693 0.01694 0.01743 0.01777 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 --- 0.02243 0.02257 0.02267 0.02349 0.02394 Eigenvalues --- 0.02488 0.02540 0.02563 0.03851 0.04594 Eigenvalues --- 0.04810 0.05053 0.05428 0.05629 0.05681 Eigenvalues --- 0.05774 0.06338 0.06906 0.09118 0.12534 Eigenvalues --- 0.14463 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16819 Eigenvalues --- 0.16850 0.17825 0.18158 0.21830 0.21986 Eigenvalues --- 0.22342 0.22528 0.23324 0.23628 0.23859 Eigenvalues --- 0.23907 0.24027 0.24567 0.24660 0.24737 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26634 0.27257 0.28027 0.29291 Eigenvalues --- 0.29463 0.29651 0.32235 0.33079 0.34105 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34991 Eigenvalues --- 0.35265 0.35338 0.35347 0.35374 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35905 Eigenvalues --- 0.36046 0.39133 0.40919 0.41509 0.42276 Eigenvalues --- 0.42723 0.42961 0.43873 0.45235 0.45327 Eigenvalues --- 0.46545 0.46668 0.47052 0.47410 0.47501 Eigenvalues --- 0.47613 0.47869 0.48049 0.49046 0.51903 Eigenvalues --- 0.52135 0.52996 0.55251 0.56252 0.58276 Eigenvalues --- 0.60817 0.65217 1.25724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-4.23879681D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40497 0.59503 Iteration 1 RMS(Cart)= 0.05483535 RMS(Int)= 0.00075860 Iteration 2 RMS(Cart)= 0.00135371 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30816 -0.00046 0.00184 -0.00391 -0.00207 3.30609 R2 3.23754 -0.00039 0.00206 -0.00412 -0.00206 3.23549 R3 2.55967 -0.00070 0.00216 -0.00434 -0.00217 2.55750 R4 2.53512 0.00085 -0.00254 0.00507 0.00253 2.53765 R5 2.66134 0.00046 -0.00328 0.00606 0.00278 2.66412 R6 1.84497 0.00057 0.00006 0.00051 0.00056 1.84554 R7 2.55394 -0.00086 -0.00164 0.00191 0.00027 2.55421 R8 2.72798 0.00110 -0.00067 0.00267 0.00200 2.72997 R9 2.53442 0.00024 0.00245 -0.00385 -0.00140 2.53302 R10 2.45055 0.00067 -0.00229 0.00440 0.00211 2.45266 R11 2.60061 -0.00034 -0.00193 0.00288 0.00095 2.60156 R12 2.50078 0.00043 0.00087 -0.00108 -0.00021 2.50057 R13 2.50159 -0.00019 -0.00372 0.00606 0.00234 2.50393 R14 2.55866 -0.00061 -0.00189 0.00253 0.00064 2.55930 R15 2.19868 0.00017 -0.00077 0.00136 0.00059 2.19928 R16 2.94473 -0.00041 -0.00126 0.00128 0.00002 2.94475 R17 2.92940 -0.00056 -0.00096 0.00049 -0.00046 2.92894 R18 2.89486 0.00031 -0.00026 0.00101 0.00075 2.89561 R19 2.89132 -0.00006 -0.00054 0.00080 0.00026 2.89158 R20 2.84001 -0.00036 -0.00130 0.00157 0.00026 2.84027 R21 2.06918 -0.00058 0.00102 -0.00264 -0.00162 2.06756 R22 2.06446 0.00004 0.00041 -0.00063 -0.00022 2.06424 R23 2.05699 0.00053 0.00073 -0.00038 0.00035 2.05734 R24 2.63578 0.00037 -0.00054 0.00137 0.00083 2.63661 R25 2.63878 -0.00001 -0.00088 0.00148 0.00061 2.63939 R26 2.06140 0.00027 -0.00003 0.00048 0.00045 2.06185 R27 2.06582 -0.00010 0.00015 -0.00040 -0.00026 2.06557 R28 2.06550 0.00004 0.00021 -0.00030 -0.00008 2.06541 R29 2.61826 0.00021 -0.00019 0.00057 0.00038 2.61864 R30 2.62976 0.00019 -0.00036 0.00082 0.00046 2.63022 R31 2.04926 -0.00017 0.00017 -0.00054 -0.00037 2.04889 R32 2.59458 0.00031 0.00010 0.00014 0.00025 2.59483 R33 2.77410 -0.00024 -0.00039 0.00029 -0.00010 2.77400 R34 2.62511 -0.00036 -0.00006 -0.00033 -0.00040 2.62471 R35 2.04834 -0.00004 -0.00024 0.00033 0.00009 2.04844 R36 2.62357 -0.00026 -0.00022 0.00004 -0.00019 2.62338 R37 2.04994 -0.00009 -0.00026 0.00029 0.00003 2.04997 R38 2.04263 -0.00015 -0.00002 -0.00020 -0.00022 2.04241 R39 2.04344 -0.00009 -0.00044 0.00059 0.00015 2.04359 R40 2.65211 0.00013 -0.00149 0.00264 0.00115 2.65326 R41 2.65389 -0.00060 -0.00197 0.00255 0.00059 2.65447 R42 2.04351 -0.00021 -0.00049 0.00050 0.00001 2.04352 R43 2.61825 0.00025 0.00032 -0.00024 0.00008 2.61833 R44 2.05109 -0.00008 0.00065 -0.00120 -0.00056 2.05053 R45 2.61891 0.00032 0.00060 -0.00064 -0.00004 2.61887 R46 2.04957 0.00010 0.00071 -0.00103 -0.00032 2.04924 R47 2.65261 -0.00028 -0.00153 0.00223 0.00070 2.65331 R48 2.05098 -0.00007 0.00009 -0.00026 -0.00017 2.05081 R49 2.65047 -0.00006 -0.00101 0.00163 0.00061 2.65108 R50 2.05136 -0.00013 -0.00003 -0.00015 -0.00018 2.05118 R51 2.69928 0.00009 0.00162 -0.00259 -0.00098 2.69831 A1 1.56177 -0.00002 -0.00192 0.00309 0.00117 1.56294 A2 1.86239 -0.00001 0.00027 -0.00048 -0.00021 1.86218 A3 2.09010 0.00075 -0.00045 0.00233 0.00189 2.09199 A4 1.91265 -0.00028 -0.00127 0.00136 0.00010 1.91275 A5 2.26833 -0.00048 0.00122 -0.00320 -0.00198 2.26634 A6 1.95674 -0.00043 0.00105 -0.00260 -0.00155 1.95519 A7 1.79358 -0.00076 -0.00311 0.00341 0.00030 1.79388 A8 1.79524 -0.00163 -0.00431 0.00332 -0.00098 1.79426 A9 1.88448 -0.00156 -0.00359 0.00125 -0.00234 1.88213 A10 1.90095 0.00081 -0.00070 0.00260 0.00191 1.90286 A11 1.93299 0.00095 0.00281 0.00085 0.00366 1.93665 A12 1.92166 0.00045 0.00077 -0.00160 -0.00082 1.92084 A13 1.90406 0.00152 0.00075 0.00459 0.00533 1.90940 A14 1.91944 -0.00214 -0.00009 -0.00756 -0.00765 1.91180 A15 1.94142 0.00012 -0.00249 0.00417 0.00169 1.94312 A16 1.94748 -0.00023 -0.00297 0.00319 0.00024 1.94772 A17 1.85503 0.00020 0.00157 -0.00011 0.00145 1.85649 A18 1.92712 -0.00011 -0.00183 0.00151 -0.00029 1.92682 A19 1.90649 0.00006 0.00465 -0.00624 -0.00159 1.90489 A20 1.88364 -0.00003 0.00150 -0.00309 -0.00160 1.88204 A21 1.91760 -0.00002 0.00104 -0.00197 -0.00094 1.91666 A22 1.89970 0.00037 0.00239 -0.00026 0.00213 1.90183 A23 1.88540 -0.00033 -0.00034 -0.00309 -0.00344 1.88196 A24 1.89748 0.00010 -0.00285 0.00689 0.00405 1.90152 A25 1.95679 -0.00017 -0.00121 -0.00045 -0.00167 1.95512 A26 1.90614 0.00007 0.00111 -0.00119 -0.00007 1.90607 A27 2.14422 -0.00108 0.00132 -0.00467 -0.00337 2.14084 A28 2.10453 0.00121 -0.00114 0.00448 0.00332 2.10785 A29 2.03443 -0.00012 -0.00018 0.00014 -0.00006 2.03437 A30 1.92167 0.00021 -0.00409 0.00758 0.00349 1.92515 A31 1.92877 0.00004 0.00019 -0.00015 0.00004 1.92881 A32 1.92265 0.00002 0.00122 -0.00201 -0.00079 1.92186 A33 1.89907 -0.00012 0.00110 -0.00219 -0.00109 1.89797 A34 1.89718 -0.00012 0.00044 -0.00121 -0.00077 1.89641 A35 1.89386 -0.00003 0.00122 -0.00219 -0.00096 1.89290 A36 1.98276 0.00027 0.00077 -0.00064 0.00013 1.98289 A37 2.12173 -0.00043 0.00059 -0.00196 -0.00137 2.12036 A38 2.17863 0.00016 -0.00145 0.00275 0.00130 2.17993 A39 2.08148 -0.00003 0.00034 -0.00069 -0.00036 2.08111 A40 2.04582 0.00004 -0.00037 0.00065 0.00027 2.04609 A41 2.15588 -0.00001 0.00002 0.00002 0.00005 2.15593 A42 2.13206 -0.00004 -0.00020 0.00028 0.00009 2.13215 A43 2.05529 0.00058 -0.00265 0.00636 0.00371 2.05900 A44 2.09584 -0.00054 0.00283 -0.00664 -0.00382 2.09202 A45 2.00179 0.00013 -0.00060 0.00126 0.00066 2.00245 A46 2.07538 -0.00025 -0.00292 0.00433 0.00141 2.07679 A47 2.20595 0.00012 0.00348 -0.00556 -0.00208 2.20387 A48 2.04882 -0.00006 0.00082 -0.00154 -0.00072 2.04809 A49 2.11166 -0.00002 0.00057 -0.00105 -0.00048 2.11118 A50 2.12271 0.00008 -0.00139 0.00259 0.00120 2.12391 A51 2.06673 0.00004 0.00122 -0.00201 -0.00079 2.06594 A52 2.12312 -0.00013 0.00081 -0.00174 -0.00093 2.12219 A53 2.09334 0.00009 -0.00203 0.00375 0.00172 2.09506 A54 1.92396 0.00115 0.00354 -0.00318 0.00035 1.92431 A55 2.14088 -0.00027 -0.00067 0.00079 0.00011 2.14099 A56 2.21834 -0.00088 -0.00286 0.00237 -0.00050 2.21783 A57 1.92172 0.00006 0.00070 -0.00112 -0.00042 1.92130 A58 2.11037 -0.00021 0.00067 -0.00174 -0.00107 2.10930 A59 2.25100 0.00015 -0.00136 0.00288 0.00152 2.25252 A60 2.06934 -0.00009 0.00051 -0.00100 -0.00049 2.06885 A61 2.08541 -0.00010 0.00117 -0.00214 -0.00096 2.08444 A62 2.12844 0.00019 -0.00168 0.00313 0.00145 2.12989 A63 2.12320 0.00037 0.00300 -0.00420 -0.00119 2.12201 A64 2.08314 -0.00022 -0.00283 0.00427 0.00144 2.08458 A65 2.07684 -0.00015 -0.00017 -0.00007 -0.00024 2.07660 A66 1.99920 0.00152 0.00507 -0.00489 0.00018 1.99938 A67 2.12447 -0.00072 -0.00184 0.00142 -0.00042 2.12405 A68 2.15948 -0.00080 -0.00323 0.00347 0.00024 2.15973 A69 2.10753 0.00007 0.00027 -0.00027 0.00000 2.10753 A70 2.09919 0.00004 -0.00115 0.00208 0.00093 2.10013 A71 2.07639 -0.00011 0.00086 -0.00178 -0.00092 2.07547 A72 2.10776 0.00015 -0.00119 0.00231 0.00112 2.10889 A73 2.07326 0.00001 -0.00275 0.00471 0.00196 2.07522 A74 2.10216 -0.00015 0.00394 -0.00703 -0.00309 2.09907 A75 2.08915 0.00000 0.00133 -0.00219 -0.00086 2.08829 A76 2.10166 -0.00002 0.00189 -0.00325 -0.00136 2.10030 A77 2.09235 0.00002 -0.00322 0.00545 0.00222 2.09458 A78 2.08872 0.00001 0.00265 -0.00443 -0.00178 2.08693 A79 2.10267 -0.00003 0.00045 -0.00085 -0.00040 2.10227 A80 2.09179 0.00002 -0.00310 0.00529 0.00218 2.09397 A81 2.09633 -0.00009 -0.00290 0.00466 0.00177 2.09810 A82 2.09256 0.00014 0.00082 -0.00108 -0.00026 2.09231 A83 2.09429 -0.00005 0.00208 -0.00358 -0.00151 2.09278 A84 3.14309 -0.00014 -0.00162 -0.00172 -0.00333 3.13976 A85 3.14075 0.00002 0.00005 0.00068 0.00072 3.14147 D1 0.00302 0.00009 0.00145 0.00099 0.00244 0.00546 D2 -3.12651 0.00001 0.00714 -0.01185 -0.00471 -3.13122 D3 -0.00091 -0.00015 -0.00265 -0.00031 -0.00296 -0.00387 D4 3.12710 -0.00005 -0.00199 0.00143 -0.00057 3.12653 D5 -2.85719 0.00093 0.01686 -0.00860 0.00826 -2.84893 D6 -0.77070 0.00103 0.01532 -0.00831 0.00701 -0.76370 D7 1.34231 -0.00050 0.01652 -0.01546 0.00106 1.34337 D8 3.00135 0.00004 0.00089 0.00079 0.00169 3.00304 D9 0.01016 0.00018 0.00380 -0.00194 0.00188 0.01204 D10 -1.02578 -0.00007 0.00321 -0.00131 0.00190 -1.02388 D11 1.05011 0.00026 0.00180 0.00576 0.00755 1.05766 D12 3.11785 0.00036 0.00427 0.00244 0.00671 3.12456 D13 1.93056 -0.00018 -0.00067 0.00266 0.00199 1.93255 D14 -2.27673 0.00016 -0.00208 0.00972 0.00764 -2.26909 D15 -0.20899 0.00025 0.00039 0.00641 0.00680 -0.20220 D16 -0.01696 -0.00023 -0.00428 0.00163 -0.00264 -0.01959 D17 3.12879 0.00006 -0.00457 0.00814 0.00358 3.13237 D18 -2.98799 -0.00022 -0.00075 -0.00216 -0.00290 -2.99089 D19 0.15776 0.00006 -0.00104 0.00435 0.00332 0.16107 D20 -0.00422 0.00000 0.00020 -0.00137 -0.00116 -0.00539 D21 3.12484 0.00008 -0.00567 0.01192 0.00625 3.13110 D22 0.00357 -0.00012 -0.00237 0.00115 -0.00122 0.00234 D23 -3.12579 -0.00004 0.00056 -0.00116 -0.00059 -3.12638 D24 -0.00032 -0.00008 -0.00231 0.00176 -0.00055 -0.00086 D25 3.13305 -0.00005 -0.00222 0.00249 0.00027 3.13332 D26 0.01552 0.00016 0.00260 -0.00048 0.00212 0.01764 D27 -3.13046 -0.00015 0.00291 -0.00736 -0.00443 -3.13489 D28 -0.00945 -0.00004 -0.00011 -0.00084 -0.00096 -0.01040 D29 3.14056 -0.00007 -0.00021 -0.00158 -0.00179 3.13877 D30 -0.95713 0.00006 0.03525 -0.02301 0.01224 -0.94489 D31 1.20343 -0.00016 0.02892 -0.01564 0.01329 1.21672 D32 -3.03054 -0.00020 0.03006 -0.01771 0.01236 -3.01818 D33 -3.03048 -0.00024 0.03779 -0.02599 0.01180 -3.01868 D34 -0.86992 -0.00047 0.03147 -0.01862 0.01284 -0.85707 D35 1.17930 -0.00050 0.03261 -0.02069 0.01192 1.19121 D36 1.14478 0.00116 0.03695 -0.01858 0.01837 1.16315 D37 -2.97784 0.00093 0.03063 -0.01121 0.01941 -2.95843 D38 -0.92863 0.00090 0.03177 -0.01328 0.01848 -0.91015 D39 1.21453 0.00105 0.01924 0.01765 0.03689 1.25142 D40 -0.86273 0.00055 0.01744 0.01498 0.03242 -0.83031 D41 -2.97191 0.00051 0.01872 0.01211 0.03083 -2.94108 D42 -3.00542 -0.00010 0.01491 0.01980 0.03470 -2.97072 D43 1.20050 -0.00060 0.01311 0.01713 0.03023 1.23073 D44 -0.90868 -0.00064 0.01439 0.01426 0.02865 -0.88004 D45 -0.90675 0.00071 0.01627 0.01967 0.03595 -0.87081 D46 -2.98401 0.00020 0.01447 0.01701 0.03147 -2.95254 D47 1.18999 0.00016 0.01575 0.01413 0.02989 1.21988 D48 -3.09503 0.00052 0.03585 0.02905 0.06491 -3.03011 D49 0.04190 0.00019 0.03615 0.01612 0.05228 0.09419 D50 1.11631 0.00092 0.03810 0.02415 0.06223 1.17854 D51 -2.02995 0.00060 0.03840 0.01122 0.04960 -1.98035 D52 -0.99298 0.00074 0.03673 0.02791 0.06464 -0.92834 D53 2.14395 0.00042 0.03703 0.01498 0.05201 2.19596 D54 1.12471 -0.00025 -0.00511 0.00112 -0.00399 1.12072 D55 -0.97372 -0.00026 -0.00396 -0.00095 -0.00491 -0.97863 D56 -3.06630 -0.00026 -0.00639 0.00316 -0.00323 -3.06953 D57 -1.04739 0.00005 0.00179 -0.00709 -0.00530 -1.05270 D58 3.13737 0.00003 0.00294 -0.00916 -0.00622 3.13114 D59 1.04478 0.00004 0.00051 -0.00506 -0.00454 1.04024 D60 -3.11619 0.00011 -0.00181 -0.00039 -0.00220 -3.11839 D61 1.06857 0.00010 -0.00066 -0.00246 -0.00312 1.06545 D62 -1.02401 0.00010 -0.00309 0.00165 -0.00144 -1.02545 D63 1.89159 0.00004 -0.00098 -0.00050 -0.00147 1.89012 D64 -1.23654 -0.00006 0.00534 -0.01480 -0.00945 -1.24598 D65 -2.22297 -0.00006 -0.00762 0.00830 0.00068 -2.22229 D66 0.93209 -0.00015 -0.00130 -0.00600 -0.00730 0.92479 D67 -0.14028 -0.00006 -0.00211 -0.00028 -0.00240 -0.14268 D68 3.01478 -0.00016 0.00420 -0.01458 -0.01038 3.00440 D69 -0.00673 0.00026 0.00347 -0.00200 0.00149 -0.00524 D70 3.13091 -0.00014 0.00084 -0.00728 -0.00641 3.12449 D71 3.13935 0.00057 0.00318 0.01044 0.01361 -3.13022 D72 -0.00620 0.00017 0.00056 0.00515 0.00571 -0.00049 D73 -3.13339 0.00014 -0.00095 0.00709 0.00616 -3.12723 D74 0.01107 0.00037 0.00187 0.00846 0.01036 0.02143 D75 0.00382 -0.00017 -0.00066 -0.00507 -0.00574 -0.00191 D76 -3.13490 0.00006 0.00216 -0.00370 -0.00153 -3.13644 D77 -3.14138 -0.00046 -0.00299 -0.00678 -0.00977 3.13204 D78 0.00163 -0.00037 -0.00216 -0.00559 -0.00775 -0.00611 D79 0.00410 -0.00006 -0.00042 -0.00159 -0.00201 0.00209 D80 -3.13608 0.00003 0.00042 -0.00040 0.00001 -3.13607 D81 0.00041 0.00007 0.00065 0.00152 0.00217 0.00258 D82 3.14090 0.00011 0.00040 0.00270 0.00310 -3.13919 D83 3.13907 -0.00017 -0.00226 0.00014 -0.00210 3.13698 D84 -0.00363 -0.00012 -0.00251 0.00133 -0.00117 -0.00479 D85 -0.00123 0.00019 0.00341 -0.00039 0.00302 0.00180 D86 -3.12783 0.00008 0.00266 -0.00225 0.00041 -3.12742 D87 3.12705 0.00009 0.00015 0.00221 0.00237 3.12942 D88 0.00045 -0.00001 -0.00060 0.00035 -0.00025 0.00021 D89 -2.95366 -0.00006 -0.00060 -0.00142 -0.00202 -2.95568 D90 0.19163 -0.00010 -0.00068 -0.00232 -0.00300 0.18863 D91 0.20175 0.00003 0.00276 -0.00409 -0.00133 0.20042 D92 -2.93615 -0.00000 0.00268 -0.00499 -0.00231 -2.93846 D93 -3.14066 -0.00001 -0.00063 0.00102 0.00039 -3.14027 D94 0.00056 -0.00005 0.00038 -0.00231 -0.00194 -0.00138 D95 -0.00049 -0.00010 -0.00147 -0.00019 -0.00165 -0.00215 D96 3.14073 -0.00014 -0.00046 -0.00351 -0.00398 3.13675 D97 3.13850 0.00000 0.00052 -0.00101 -0.00049 3.13801 D98 -0.00271 0.00005 -0.00049 0.00234 0.00185 -0.00086 D99 -0.00200 -0.00004 0.00076 -0.00217 -0.00141 -0.00341 D100 3.13997 0.00000 -0.00025 0.00118 0.00094 3.14090 D101 -3.12925 -0.00004 0.00060 -0.00206 -0.00146 -3.13071 D102 0.02525 -0.00003 0.00234 -0.00470 -0.00236 0.02290 D103 0.00866 -0.00000 0.00067 -0.00115 -0.00049 0.00817 D104 -3.12002 0.00001 0.00241 -0.00379 -0.00138 -3.12140 D105 3.13118 0.00004 -0.00094 0.00257 0.00163 3.13281 D106 -0.00644 0.00003 -0.00177 0.00369 0.00192 -0.00452 D107 -0.00682 0.00000 -0.00102 0.00171 0.00068 -0.00614 D108 3.13875 -0.00001 -0.00185 0.00282 0.00097 3.13972 D109 -0.00453 -0.00000 0.00017 -0.00031 -0.00014 -0.00468 D110 -3.13995 0.00001 0.00072 -0.00086 -0.00014 -3.14009 D111 3.12431 -0.00001 -0.00157 0.00232 0.00075 3.12506 D112 -0.01111 0.00000 -0.00102 0.00178 0.00076 -0.01035 D113 0.00088 0.00000 0.00054 -0.00079 -0.00024 0.00064 D114 -3.13772 -0.00001 -0.00024 0.00004 -0.00020 -3.13792 D115 3.13844 0.00002 0.00137 -0.00189 -0.00053 3.13791 D116 -0.00016 -0.00000 0.00058 -0.00107 -0.00049 -0.00065 D117 -0.00154 0.00001 -0.00066 0.00124 0.00059 -0.00095 D118 -3.14114 0.00003 0.00017 0.00046 0.00063 -3.14051 D119 3.13391 -0.00001 -0.00118 0.00175 0.00057 3.13448 D120 -0.00569 0.00001 -0.00036 0.00097 0.00061 -0.00508 D121 0.00335 -0.00001 0.00030 -0.00070 -0.00040 0.00295 D122 -3.14023 -0.00003 -0.00052 0.00009 -0.00044 -3.14067 D123 -3.14122 0.00001 0.00109 -0.00153 -0.00044 3.14153 D124 -0.00161 -0.00001 0.00026 -0.00074 -0.00048 -0.00209 Item Value Threshold Converged? Maximum Force 0.002142 0.000002 NO RMS Force 0.000424 0.000001 NO Maximum Displacement 0.301712 0.000006 NO RMS Displacement 0.055039 0.000004 NO Predicted change in Energy=-2.187105D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.772845 -1.636981 2.621973 2 9 0 -3.563892 -0.945613 1.761315 3 9 0 -6.953190 -0.895102 -1.474620 4 8 0 -0.765063 0.281825 -1.210844 5 7 0 -2.157571 1.982573 0.764167 6 7 0 1.562296 -1.064351 0.252778 7 7 0 -1.884100 2.705902 -0.344397 8 7 0 -3.770810 3.453148 0.633689 9 7 0 8.630420 0.926356 -1.730291 10 6 0 -1.492967 -0.209471 -0.107985 11 6 0 -0.868955 -1.576280 0.305197 12 6 0 -1.381284 0.801149 1.061823 13 6 0 -2.967771 -0.412233 -0.470970 14 6 0 -0.806048 -2.540777 -0.881046 15 6 0 0.495431 -1.401000 0.910797 16 6 0 -3.933527 -0.765846 0.471871 17 6 0 -3.412988 -0.227276 -1.781833 18 6 0 2.664674 -0.966979 1.071645 19 6 0 -5.274789 -0.934605 0.167291 20 6 0 -4.748342 -0.387196 -2.140305 21 6 0 -3.289598 2.430396 1.325138 22 6 0 2.423386 -1.242442 2.395038 23 6 0 -5.658713 -0.739272 -1.153159 24 6 0 3.952915 -0.575310 0.486943 25 6 0 -2.880458 3.575970 -0.379415 26 6 0 5.149961 -0.670411 1.214533 27 6 0 3.994039 -0.090082 -0.830632 28 6 0 6.354801 -0.283823 0.650009 29 6 0 5.192928 0.297596 -1.407639 30 6 0 6.380378 0.203421 -0.666562 31 6 0 7.619477 0.601947 -1.253636 32 1 0 -1.525388 -1.995174 1.073764 33 1 0 -0.334081 1.086271 1.185504 34 1 0 -1.752235 0.385481 1.997172 35 1 0 -0.136789 -2.151949 -1.650051 36 1 0 -1.799269 -2.677843 -1.316345 37 1 0 -0.434164 -3.515101 -0.553973 38 1 0 -0.977470 1.232065 -1.286371 39 1 0 -2.680680 0.043224 -2.534230 40 1 0 -5.991138 -1.205146 0.934546 41 1 0 -5.083667 -0.243333 -3.161896 42 1 0 -3.708646 1.994919 2.221176 43 1 0 3.109369 -1.224695 3.230849 44 1 0 -2.956180 4.322088 -1.158499 45 1 0 5.146087 -1.059778 2.227355 46 1 0 3.068986 -0.018821 -1.392015 47 1 0 7.276252 -0.361499 1.218029 48 1 0 5.217126 0.674876 -2.425112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.475043 0.000000 3 F 8.776336 4.686274 0.000000 4 O 4.553840 4.263072 6.304574 0.000000 5 N 5.013976 3.397988 6.024213 2.955046 0.000000 6 N 2.562074 5.344865 8.690572 3.061205 4.835564 7 N 5.892312 4.537542 6.319834 2.806978 1.351631 8 N 7.106862 4.545707 5.786172 4.742795 2.186813 9 N 9.341005 12.821733 15.691780 9.431879 11.122890 10 C 3.824181 2.885293 5.670257 1.409793 2.451001 11 C 2.840184 3.127412 6.375709 2.400360 3.812693 12 C 3.608160 2.881709 6.352711 2.411315 1.444640 13 C 5.005848 2.371276 4.138120 2.425088 2.813732 14 C 3.947264 4.139121 6.391238 2.842099 4.999404 15 C 1.749506 4.172393 7.837607 2.986989 4.302150 16 C 5.247071 1.353371 3.594982 3.737420 3.285311 17 C 6.237144 3.618381 3.615716 2.756215 3.597447 18 C 2.536028 6.266669 9.949469 4.304923 5.661135 19 C 6.564501 2.338418 2.348289 4.869968 4.310828 20 C 7.397619 4.115507 2.358487 4.144635 4.556738 21 C 5.893112 3.415103 5.685023 4.173828 1.340417 22 C 1.712146 6.028035 10.149633 5.048958 5.834863 23 C 7.511487 3.595137 1.342866 4.999378 4.831415 24 C 3.974713 7.633056 11.085717 5.086893 6.630058 25 C 7.037742 5.049211 6.146308 4.002195 2.090278 26 C 4.698328 8.735327 12.400334 6.463490 7.787245 27 C 4.968849 8.035698 10.995662 4.788729 6.684429 28 C 6.072718 10.002672 13.490379 7.380731 8.809657 29 C 6.286293 9.395197 12.204720 5.961260 7.847657 30 C 6.756180 10.300649 13.403124 7.166569 8.837926 31 C 8.179823 11.685574 14.651028 8.390758 10.078112 32 H 2.794124 2.393701 6.096348 3.313948 4.039552 33 H 3.271823 3.858989 7.403695 2.564247 2.075091 34 H 3.294960 2.260430 6.383037 3.358068 2.057985 35 H 4.398047 4.983744 6.933524 2.551644 5.196757 36 H 4.817625 3.947975 5.455833 3.136932 5.116287 37 H 3.882118 4.664550 7.085879 3.867508 5.910334 38 H 5.154627 4.551950 6.345825 0.976615 2.482057 39 H 6.429335 4.495505 4.500840 2.340485 3.861883 40 H 6.984652 2.577290 2.612613 5.841715 4.988669 41 H 8.348301 5.200088 2.601311 4.767886 5.378723 42 H 5.782309 2.979792 5.704225 4.835094 2.128112 43 H 2.449500 6.838847 11.113287 6.083540 6.641668 44 H 7.981735 6.053371 6.579900 4.596462 3.131733 45 H 4.428784 8.723185 12.654020 6.968701 8.046132 46 H 4.899265 7.402534 10.060750 3.850083 5.997633 47 H 6.774379 10.869456 14.491794 8.424728 9.731274 48 H 7.111215 9.861969 12.307918 6.116822 8.140499 6 7 8 9 10 6 N 0.000000 7 N 5.142866 0.000000 8 N 6.999636 2.252710 0.000000 9 N 7.606172 10.753726 12.874921 0.000000 10 C 3.193055 2.950979 4.376462 10.315277 0.000000 11 C 2.485116 4.448548 5.815825 10.032175 1.558293 12 C 3.577612 2.420405 3.595307 10.394508 1.549927 13 C 4.633635 3.303503 4.099550 11.742902 1.532291 14 C 3.012381 5.383106 6.856484 10.089061 2.550386 15 C 1.297892 4.909616 6.468412 8.863971 2.532071 16 C 5.508283 4.113329 4.225230 12.867239 2.569459 17 C 5.440016 3.606557 4.416821 12.098644 2.547266 18 C 1.376686 6.015528 7.819513 6.857528 4.387633 19 C 6.838850 5.001188 4.661744 14.156936 3.860540 20 C 6.783033 4.582185 4.837236 13.449342 3.841794 21 C 6.074873 2.199699 1.325024 12.396960 3.500088 22 C 2.315701 6.453554 7.969879 7.762042 4.761299 23 C 7.363783 5.174072 4.932888 14.397455 4.327414 24 C 2.451338 6.747461 8.712401 5.389822 5.490484 25 C 6.455254 1.323244 1.354324 11.888887 4.040838 26 C 3.735171 7.956618 9.844860 4.830657 6.788962 27 C 2.834846 6.527363 8.659768 4.831000 5.535676 28 C 4.871871 8.820816 10.793202 3.508391 7.884640 29 C 4.218219 7.550811 9.719728 3.509387 6.829891 30 C 5.066196 8.641053 10.737690 2.591687 7.903926 31 C 6.460285 9.776059 11.892434 1.163807 9.219955 32 H 3.327798 4.923410 5.909297 10.933366 2.141569 33 H 3.015194 2.714105 4.209242 9.428134 2.166813 34 H 4.016347 3.299195 3.917181 11.044730 2.202924 35 H 2.773177 5.325086 7.059652 9.292273 2.826731 36 H 4.045444 5.471434 6.728941 11.042645 2.765287 37 H 3.262342 6.391175 7.816664 10.162527 3.499594 38 H 3.754053 1.970149 4.052479 9.622997 1.931931 39 H 5.195861 3.538328 4.780342 11.373971 2.713150 40 H 7.585446 5.813755 5.169146 15.014480 4.723534 41 H 7.516840 5.183967 5.458391 13.838130 4.713878 42 H 6.404417 3.227480 2.156481 13.000326 3.897891 43 H 3.359770 7.291551 8.715751 7.727998 5.775811 44 H 7.170917 2.103372 2.151887 12.087483 4.876433 45 H 4.091764 8.379605 10.120144 5.634561 7.088997 46 H 2.463451 5.749320 7.933527 5.651313 4.743047 47 H 5.837380 9.785815 11.701733 3.490692 8.870211 48 H 4.853224 7.673451 9.892322 3.492362 7.153775 11 12 13 14 15 11 C 0.000000 12 C 2.546985 0.000000 13 C 2.522393 2.517675 0.000000 14 C 1.530158 3.908209 3.061357 0.000000 15 C 1.503005 2.897297 3.857552 2.490710 0.000000 16 C 3.174301 3.052451 1.395233 3.842121 4.495747 17 C 3.556347 3.643056 1.396707 3.599977 4.889132 18 C 3.666773 4.415445 5.866161 4.282027 2.218077 19 C 4.454451 4.355732 2.450017 4.862967 5.836588 20 C 4.737515 4.796130 2.440849 4.665333 6.150949 21 C 4.790954 2.522983 3.377886 5.978948 5.401640 22 C 3.913872 4.519871 6.161803 4.779921 2.438262 23 C 5.076334 5.057216 2.795265 5.183418 6.524667 24 C 4.928023 5.538846 6.988568 5.327493 3.579890 25 C 5.573197 3.467611 3.990210 6.478380 6.150732 26 C 6.154254 6.696713 8.294886 6.585116 4.721299 27 C 5.210336 5.767996 6.978534 5.389738 4.122055 28 C 7.346563 7.822644 9.390603 7.662619 5.970621 29 C 6.572035 7.040743 8.244890 6.657429 5.506982 30 C 7.527581 7.974208 9.370441 7.695540 6.300383 31 C 8.901018 9.295953 10.664471 9.000278 7.710292 32 H 1.094107 2.800059 2.640525 2.153233 2.112654 33 H 2.854857 1.092349 3.453367 4.201054 2.636299 34 H 2.737055 1.088698 2.864542 4.212172 3.069810 35 H 2.165746 4.198072 3.525805 1.091083 2.742547 36 H 2.169867 4.234829 2.685711 1.093051 3.443273 37 H 2.164773 4.705087 4.006725 1.092970 2.734798 38 H 3.229809 2.421315 2.707377 3.798422 3.732293 39 H 3.737310 3.898009 2.132347 3.595041 4.903231 40 H 5.174029 5.029132 3.427088 5.653799 6.489568 41 H 5.617942 5.713000 3.427335 5.364564 7.003809 42 H 4.948564 2.861084 3.686587 6.214611 5.560902 43 H 4.950769 5.382814 7.162066 5.828399 3.499486 44 H 6.425703 4.450521 4.783997 7.197149 6.996380 45 H 6.335787 6.886805 8.575253 6.876294 4.845447 46 H 4.562191 5.147676 6.119275 4.651584 3.719751 47 H 8.285732 8.736652 10.382452 8.630118 6.866913 48 H 7.040076 7.464159 8.484870 7.000227 6.142634 16 17 18 19 20 16 C 0.000000 17 C 2.374911 0.000000 18 C 6.628457 6.754811 0.000000 19 C 1.385724 2.786701 7.990868 0.000000 20 C 2.762384 1.391850 8.099727 2.429363 0.000000 21 C 3.370263 4.090442 6.860012 4.074902 4.698516 22 C 6.658532 7.248453 1.373124 8.019944 8.528450 23 C 2.370168 2.387604 8.618606 1.388935 1.388233 24 C 7.888758 7.715245 1.467939 9.240227 9.091188 25 C 4.548078 4.088404 7.313854 5.135854 4.721907 26 C 9.114297 9.082877 2.506994 10.480550 10.455216 27 C 8.062225 7.469113 2.480890 9.360568 8.844927 28 C 10.301154 10.066119 3.776442 11.657782 11.448857 29 C 9.378467 8.630023 3.760062 10.657008 9.991725 30 C 10.421715 9.866070 4.265871 11.740244 11.241403 31 C 11.760959 11.076186 5.693728 13.063006 12.438953 32 H 2.769956 3.852652 4.314372 4.000564 4.827346 33 H 4.110429 4.473272 3.636115 5.434270 5.719949 34 H 2.900023 4.173062 4.711140 4.183237 5.166469 35 H 4.564981 3.802001 4.081663 5.584237 4.961968 36 H 3.377648 2.970866 5.343813 4.161645 3.824004 37 H 4.566870 4.603349 4.328783 5.532705 5.559889 38 H 3.977604 2.882170 4.864283 5.027379 4.191740 39 H 3.355721 1.084226 6.526535 3.870887 2.148409 40 H 2.154255 3.870633 8.660173 1.083987 3.415888 41 H 3.847090 2.167026 8.859081 3.405565 1.084798 42 H 3.276044 4.587989 7.121340 3.905554 5.077200 43 H 7.577921 8.286312 2.219535 8.931049 9.554806 44 H 5.431426 4.614535 8.033789 5.896311 5.133531 45 H 9.252433 9.488119 2.738921 10.623285 10.836445 46 H 7.284731 6.497029 2.670598 8.537486 7.861695 47 H 11.241859 11.103019 4.653460 12.607979 12.484788 48 H 9.705805 8.700951 4.630120 10.926631 10.025949 21 22 23 24 25 21 C 0.000000 22 C 6.875507 0.000000 23 C 4.669203 8.840995 0.000000 24 C 7.886117 2.534828 9.751934 0.000000 25 C 2.094096 7.684103 5.190250 8.042307 0.000000 26 C 8.991851 3.025727 11.065177 1.404047 9.222800 27 C 8.003219 3.768266 9.679932 1.404686 7.803989 28 C 10.041773 4.406824 12.156618 2.424997 10.062193 29 C 9.163522 4.949993 10.904034 2.426734 8.774083 30 C 10.121003 5.207850 12.085742 2.798137 9.860001 31 C 11.357870 6.611653 13.346135 4.226018 10.947955 32 H 4.770880 4.231451 4.860129 5.689655 5.914862 33 H 3.249808 3.806507 6.095380 4.650502 3.889938 34 H 2.645144 4.499360 5.142978 5.979352 4.135248 35 H 6.307918 4.872827 5.721381 4.876291 6.476982 36 H 5.940759 5.802202 4.322036 6.384365 6.415371 37 H 6.858097 4.693319 5.946441 5.382597 7.503207 38 H 3.688077 5.589434 5.081137 5.542558 3.152431 39 H 4.578656 7.211248 3.374661 7.315371 4.142878 40 H 4.546212 8.540412 2.164729 9.974028 5.853366 41 H 5.522769 9.393272 2.147477 9.751105 5.213771 42 H 1.080798 6.936321 4.760745 8.265178 3.154155 43 H 7.611714 1.081420 9.815010 2.943178 8.482831 44 H 3.139764 8.516533 5.737689 8.627142 1.081386 45 H 9.173662 2.733969 11.325824 2.165041 9.628646 46 H 7.335746 4.031850 8.760641 2.149766 7.024511 47 H 10.929013 5.070673 13.155933 3.409512 11.009734 48 H 9.461003 5.891939 11.040904 3.411929 8.841498 26 27 28 29 30 26 C 0.000000 27 C 2.419842 0.000000 28 C 1.385560 2.793391 0.000000 29 C 2.795473 1.385845 2.433498 0.000000 30 C 2.411644 2.409912 1.404074 1.402890 0.000000 31 C 3.716082 3.715056 2.451094 2.450406 1.427882 32 H 6.806988 6.141675 8.075002 7.519967 8.388306 33 H 5.758601 4.917441 6.848726 6.155828 7.020935 34 H 7.026219 6.422017 8.245414 7.735357 8.559674 35 H 6.192779 4.688974 7.135889 5.870682 6.999177 36 H 7.663349 6.363555 8.722771 7.599499 8.696581 37 H 6.511707 5.605023 7.614511 6.850516 7.763895 38 H 6.886170 5.164462 7.733672 6.241935 7.455213 39 H 8.710995 6.889985 9.585732 7.957865 9.252925 40 H 11.157438 10.201126 12.383537 11.525076 12.553964 41 H 11.138342 9.373527 12.056981 10.439272 11.740979 42 H 9.305495 8.543543 10.437155 9.761517 10.645981 43 H 2.921777 4.308784 4.251918 5.307934 5.284774 44 H 9.811516 8.238949 10.544168 9.092115 10.216492 45 H 1.085095 3.408638 2.133335 3.880443 3.390266 46 H 3.398399 1.084413 3.877715 2.147439 3.397203 47 H 2.148617 3.878609 1.085243 3.415960 2.161807 48 H 3.880892 2.150225 3.416106 1.085439 2.160537 31 32 33 34 35 31 C 0.000000 32 H 9.787256 0.000000 33 H 8.333250 3.305601 0.000000 34 H 9.921875 2.563525 1.777941 0.000000 35 H 8.240191 3.061364 4.308754 4.727627 0.000000 36 H 9.973652 2.500734 4.751271 4.512822 1.775321 37 H 9.071977 2.480015 4.920206 4.843573 1.774261 38 H 8.620071 4.035532 2.558393 3.478307 3.505789 39 H 10.394486 4.302021 4.520055 4.638184 3.474469 40 H 13.903329 4.537229 6.108671 4.650544 6.469156 41 H 12.873454 5.802681 6.574671 6.173315 5.513628 42 H 11.930678 4.690844 3.644990 2.543229 6.703810 43 H 6.617274 5.169876 4.623997 5.267810 5.934688 44 H 11.211290 6.851128 4.779149 5.186966 7.078399 45 H 4.582171 6.834787 5.976890 7.051851 6.643485 46 H 4.594723 5.576226 4.409727 5.907133 3.859250 47 H 2.674913 8.953132 7.746887 9.092779 8.147685 48 H 2.673756 8.051881 6.634884 8.259076 6.103774 36 37 38 39 40 36 H 0.000000 37 H 1.773619 0.000000 38 H 3.995451 4.833960 0.000000 39 H 3.108751 4.650798 2.423101 0.000000 40 H 4.980673 6.199317 6.000777 4.954791 0.000000 41 H 4.485551 6.254886 4.749236 2.500085 4.304581 42 H 6.163966 6.984555 4.510449 5.242109 4.135892 43 H 6.847141 5.668110 6.568348 8.268520 9.385766 44 H 7.096646 8.255153 3.671496 4.503023 6.643954 45 H 7.963285 6.701015 7.422719 9.227545 11.212950 46 H 5.547614 5.019796 4.236706 5.862351 9.429002 47 H 9.703277 8.516791 8.771283 10.648181 13.297208 48 H 7.854927 7.279708 6.322991 7.923776 11.851032 41 42 43 44 45 41 H 0.000000 42 H 5.989817 0.000000 43 H 10.438203 7.607279 0.000000 44 H 5.420596 4.171825 9.317943 0.000000 45 H 11.591310 9.366830 2.276493 10.299282 0.000000 46 H 8.345575 7.940188 4.777723 7.429713 4.300905 47 H 13.113554 11.279495 4.707385 11.501588 2.458442 48 H 10.367848 10.148887 6.327789 9.039324 4.965836 46 47 48 46 H 0.000000 47 H 4.962948 0.000000 48 H 2.482541 4.311212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2884743 0.0625927 0.0600369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0272257762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3110.9728260677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.004177 0.009281 0.005029 Rot= 1.000000 -0.000239 -0.000107 0.000640 Ang= -0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1520 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3357 2953. Error on total polarization charges = 0.01059 SCF Done: E(RAPFD) = -1794.26288891 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000335576 -0.000005402 0.000042645 2 9 -0.000292631 -0.000628580 0.000243699 3 9 0.000068236 -0.000056396 0.000063733 4 8 -0.000156167 0.000180423 0.000083326 5 7 0.000640755 0.001126682 -0.000731107 6 7 0.000342793 0.000248610 0.000201930 7 7 0.001171326 -0.001294070 -0.000531696 8 7 -0.000875239 0.000247073 0.000538693 9 7 -0.000500202 -0.000113377 0.000147956 10 6 -0.000209110 -0.000170385 0.000398942 11 6 -0.000041446 0.000579055 -0.000715861 12 6 0.000443607 0.000332181 -0.000005634 13 6 0.000054240 0.000196321 -0.000743136 14 6 0.000111940 0.000271264 0.000097967 15 6 0.000492426 0.000036922 0.000078329 16 6 0.000004576 -0.000137658 -0.000373403 17 6 0.000421124 -0.000381114 0.000533838 18 6 -0.000286415 -0.000027880 -0.000662081 19 6 -0.000167806 -0.000000254 -0.000259608 20 6 -0.000211003 -0.000122825 0.000248009 21 6 -0.000003277 0.001420760 -0.001311823 22 6 -0.000100504 -0.000051777 0.000142396 23 6 0.000030850 0.000141493 -0.000035954 24 6 -0.000024558 0.000123363 -0.000387328 25 6 -0.000199460 -0.001548747 0.002112423 26 6 -0.000318845 0.000191688 -0.000499272 27 6 -0.000323354 -0.000408464 0.000895311 28 6 -0.000292213 0.000179089 -0.000589628 29 6 0.000400630 -0.000128980 0.000611982 30 6 -0.000039145 -0.000028510 0.000140190 31 6 0.001026883 0.000201784 -0.000274080 32 1 -0.000587371 -0.000078368 0.000372165 33 1 0.000140815 -0.000079395 -0.000101097 34 1 0.000287436 0.000158063 -0.000119893 35 1 0.000047213 0.000126371 0.000072954 36 1 -0.000098122 0.000042635 0.000011199 37 1 0.000110913 -0.000062992 -0.000021723 38 1 -0.000478767 -0.000523398 0.000240347 39 1 0.000254261 0.000102710 0.000068940 40 1 0.000034170 0.000040685 -0.000094673 41 1 0.000006327 0.000001464 0.000154201 42 1 -0.000216354 0.000069846 -0.000174922 43 1 -0.000165664 0.000052962 -0.000096545 44 1 -0.000052029 -0.000079567 0.000208406 45 1 -0.000029917 -0.000087884 0.000063847 46 1 -0.000323210 -0.000104702 0.000055829 47 1 0.000088611 0.000079041 -0.000210182 48 1 0.000149255 -0.000029763 0.000110390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112423 RMS 0.000441233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750620 RMS 0.000422973 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.36D-05 DEPred=-2.19D-04 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.83D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00247 0.00265 0.00374 0.00663 0.00741 Eigenvalues --- 0.01104 0.01190 0.01261 0.01434 0.01680 Eigenvalues --- 0.01694 0.01700 0.01740 0.01778 0.01796 Eigenvalues --- 0.01983 0.02051 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02174 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02359 0.02425 Eigenvalues --- 0.02500 0.02558 0.02564 0.03900 0.04686 Eigenvalues --- 0.04810 0.05407 0.05418 0.05638 0.05680 Eigenvalues --- 0.05857 0.06364 0.07009 0.09054 0.12505 Eigenvalues --- 0.13680 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16169 0.16778 Eigenvalues --- 0.16878 0.18135 0.20001 0.21497 0.22004 Eigenvalues --- 0.22264 0.22552 0.23338 0.23631 0.23858 Eigenvalues --- 0.23931 0.24444 0.24638 0.24704 0.24819 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.26539 0.26914 0.28046 0.29227 0.29325 Eigenvalues --- 0.29442 0.30913 0.32351 0.32858 0.34359 Eigenvalues --- 0.34437 0.34457 0.34495 0.34719 0.35106 Eigenvalues --- 0.35260 0.35337 0.35346 0.35399 0.35457 Eigenvalues --- 0.35497 0.35560 0.35878 0.35882 0.35931 Eigenvalues --- 0.36103 0.39069 0.40974 0.41513 0.42184 Eigenvalues --- 0.42469 0.42925 0.43835 0.45246 0.45644 Eigenvalues --- 0.46547 0.46876 0.47252 0.47358 0.47435 Eigenvalues --- 0.47647 0.47869 0.48194 0.49588 0.51783 Eigenvalues --- 0.52256 0.52649 0.55418 0.56026 0.59605 Eigenvalues --- 0.61270 0.64936 1.25715 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.90997616D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.34497 0.36329 0.29174 Iteration 1 RMS(Cart)= 0.02890049 RMS(Int)= 0.00013832 Iteration 2 RMS(Cart)= 0.00029375 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30609 -0.00019 0.00226 -0.00290 -0.00064 3.30544 R2 3.23549 0.00008 0.00236 -0.00253 -0.00017 3.23531 R3 2.55750 0.00023 0.00248 -0.00263 -0.00015 2.55735 R4 2.53765 -0.00007 -0.00290 0.00324 0.00034 2.53799 R5 2.66412 -0.00070 -0.00343 0.00309 -0.00034 2.66378 R6 1.84554 -0.00042 -0.00034 0.00015 -0.00019 1.84534 R7 2.55421 -0.00149 -0.00098 -0.00037 -0.00136 2.55286 R8 2.72997 -0.00031 -0.00164 0.00178 0.00014 2.73012 R9 2.53302 0.00059 0.00212 -0.00169 0.00042 2.53344 R10 2.45266 -0.00029 -0.00250 0.00260 0.00009 2.45275 R11 2.60156 -0.00084 -0.00157 0.00079 -0.00078 2.60078 R12 2.50057 0.00035 0.00056 -0.00023 0.00033 2.50090 R13 2.50393 -0.00146 -0.00336 0.00243 -0.00093 2.50300 R14 2.55930 -0.00045 -0.00135 0.00086 -0.00049 2.55881 R15 2.19928 -0.00053 -0.00076 0.00064 -0.00012 2.19915 R16 2.94475 -0.00125 -0.00063 -0.00166 -0.00229 2.94246 R17 2.92894 0.00022 -0.00017 0.00025 0.00009 2.92903 R18 2.89561 -0.00004 -0.00062 0.00075 0.00013 2.89574 R19 2.89158 -0.00036 -0.00043 -0.00012 -0.00055 2.89103 R20 2.84027 -0.00028 -0.00081 0.00030 -0.00051 2.83976 R21 2.06756 0.00064 0.00156 -0.00104 0.00052 2.06808 R22 2.06424 0.00010 0.00035 -0.00022 0.00013 2.06437 R23 2.05734 -0.00026 0.00013 -0.00026 -0.00013 2.05721 R24 2.63661 0.00045 -0.00081 0.00144 0.00063 2.63724 R25 2.63939 -0.00081 -0.00083 0.00009 -0.00074 2.63865 R26 2.06185 0.00002 -0.00031 0.00047 0.00016 2.06201 R27 2.06557 0.00008 0.00024 -0.00019 0.00005 2.06561 R28 2.06541 0.00009 0.00016 -0.00004 0.00012 2.06554 R29 2.61864 0.00014 -0.00034 0.00059 0.00024 2.61888 R30 2.63022 0.00007 -0.00048 0.00061 0.00013 2.63035 R31 2.04889 0.00015 0.00033 -0.00022 0.00011 2.04899 R32 2.59483 0.00029 -0.00011 0.00047 0.00036 2.59519 R33 2.77400 -0.00024 -0.00013 -0.00026 -0.00039 2.77362 R34 2.62471 -0.00039 0.00023 -0.00073 -0.00050 2.62421 R35 2.04844 -0.00010 -0.00018 0.00004 -0.00014 2.04830 R36 2.62338 -0.00039 0.00001 -0.00049 -0.00048 2.62291 R37 2.04997 -0.00015 -0.00015 -0.00007 -0.00021 2.04976 R38 2.04241 -0.00009 0.00013 -0.00032 -0.00019 2.04223 R39 2.04359 -0.00018 -0.00031 0.00007 -0.00024 2.04334 R40 2.65326 -0.00035 -0.00149 0.00127 -0.00022 2.65305 R41 2.65447 -0.00109 -0.00135 0.00014 -0.00120 2.65327 R42 2.04352 -0.00020 -0.00025 -0.00007 -0.00032 2.04321 R43 2.61833 0.00029 0.00011 0.00024 0.00034 2.61867 R44 2.05053 0.00009 0.00068 -0.00064 0.00004 2.05058 R45 2.61887 0.00050 0.00032 0.00023 0.00055 2.61941 R46 2.04924 0.00024 0.00056 -0.00025 0.00031 2.04956 R47 2.65331 -0.00072 -0.00121 0.00048 -0.00073 2.65258 R48 2.05081 -0.00004 0.00015 -0.00024 -0.00009 2.05072 R49 2.65108 -0.00036 -0.00090 0.00057 -0.00033 2.65075 R50 2.05118 -0.00011 0.00010 -0.00031 -0.00020 2.05098 R51 2.69831 0.00053 0.00143 -0.00090 0.00053 2.69883 A1 1.56294 -0.00040 -0.00171 0.00118 -0.00053 1.56240 A2 1.86218 -0.00095 0.00027 -0.00301 -0.00274 1.85944 A3 2.09199 -0.00090 -0.00146 0.00018 -0.00127 2.09071 A4 1.91275 0.00041 -0.00069 0.00118 0.00049 1.91324 A5 2.26634 0.00048 0.00189 -0.00155 0.00035 2.26669 A6 1.95519 -0.00006 0.00153 -0.00209 -0.00057 1.95462 A7 1.79388 -0.00145 -0.00172 -0.00128 -0.00300 1.79088 A8 1.79426 -0.00144 -0.00147 -0.00238 -0.00385 1.79041 A9 1.88213 0.00065 -0.00022 -0.00139 -0.00161 1.88053 A10 1.90286 -0.00076 -0.00159 -0.00106 -0.00265 1.90021 A11 1.93665 -0.00063 -0.00102 -0.00063 -0.00164 1.93501 A12 1.92084 -0.00035 0.00091 -0.00073 0.00017 1.92102 A13 1.90940 -0.00063 -0.00313 0.00432 0.00119 1.91059 A14 1.91180 0.00168 0.00496 -0.00055 0.00441 1.91621 A15 1.94312 0.00003 -0.00233 0.00193 -0.00039 1.94273 A16 1.94772 -0.00024 -0.00161 -0.00017 -0.00177 1.94595 A17 1.85649 -0.00005 -0.00018 0.00068 0.00049 1.85697 A18 1.92682 0.00001 -0.00070 -0.00007 -0.00076 1.92607 A19 1.90489 0.00011 0.00333 -0.00169 0.00163 1.90653 A20 1.88204 0.00014 0.00178 -0.00081 0.00098 1.88302 A21 1.91666 -0.00014 0.00113 -0.00145 -0.00032 1.91634 A22 1.90183 -0.00012 -0.00022 -0.00078 -0.00100 1.90083 A23 1.88196 0.00028 0.00209 -0.00057 0.00152 1.88347 A24 1.90152 -0.00024 -0.00405 0.00259 -0.00146 1.90006 A25 1.95512 0.00028 0.00050 0.00095 0.00146 1.95658 A26 1.90607 -0.00006 0.00059 -0.00083 -0.00023 1.90584 A27 2.14084 0.00166 0.00286 -0.00065 0.00223 2.14307 A28 2.10785 -0.00152 -0.00273 0.00082 -0.00190 2.10595 A29 2.03437 -0.00014 -0.00005 -0.00023 -0.00027 2.03410 A30 1.92515 -0.00023 -0.00429 0.00396 -0.00033 1.92483 A31 1.92881 -0.00006 0.00007 -0.00015 -0.00008 1.92873 A32 1.92186 0.00010 0.00112 -0.00081 0.00030 1.92216 A33 1.89797 0.00012 0.00125 -0.00123 0.00003 1.89800 A34 1.89641 0.00003 0.00072 -0.00091 -0.00019 1.89622 A35 1.89290 0.00004 0.00123 -0.00096 0.00027 1.89317 A36 1.98289 0.00041 0.00029 0.00054 0.00084 1.98373 A37 2.12036 -0.00003 0.00119 -0.00156 -0.00036 2.12000 A38 2.17993 -0.00038 -0.00156 0.00105 -0.00049 2.17944 A39 2.08111 0.00068 0.00040 0.00076 0.00117 2.08228 A40 2.04609 -0.00052 -0.00036 -0.00058 -0.00093 2.04516 A41 2.15593 -0.00016 -0.00002 -0.00020 -0.00022 2.15571 A42 2.13215 0.00019 -0.00015 0.00046 0.00031 2.13245 A43 2.05900 -0.00033 -0.00373 0.00365 -0.00007 2.05892 A44 2.09202 0.00014 0.00389 -0.00412 -0.00023 2.09179 A45 2.00245 -0.00002 -0.00073 0.00077 0.00004 2.00249 A46 2.07679 -0.00057 -0.00236 0.00133 -0.00102 2.07577 A47 2.20387 0.00059 0.00307 -0.00211 0.00096 2.20483 A48 2.04809 0.00013 0.00087 -0.00067 0.00020 2.04829 A49 2.11118 -0.00002 0.00060 -0.00069 -0.00009 2.11108 A50 2.12391 -0.00011 -0.00147 0.00136 -0.00010 2.12380 A51 2.06594 0.00011 0.00112 -0.00107 0.00005 2.06599 A52 2.12219 -0.00002 0.00101 -0.00112 -0.00012 2.12207 A53 2.09506 -0.00009 -0.00212 0.00220 0.00007 2.09513 A54 1.92431 0.00074 0.00150 0.00052 0.00202 1.92633 A55 2.14099 -0.00015 -0.00040 0.00026 -0.00014 2.14085 A56 2.21783 -0.00059 -0.00107 -0.00083 -0.00190 2.21594 A57 1.92130 0.00008 0.00062 -0.00040 0.00022 1.92152 A58 2.10930 -0.00009 0.00103 -0.00154 -0.00050 2.10880 A59 2.25252 0.00001 -0.00166 0.00195 0.00029 2.25281 A60 2.06885 -0.00001 0.00057 -0.00064 -0.00007 2.06878 A61 2.08444 0.00013 0.00121 -0.00106 0.00014 2.08458 A62 2.12989 -0.00012 -0.00177 0.00171 -0.00006 2.12983 A63 2.12201 0.00069 0.00226 -0.00090 0.00136 2.12336 A64 2.08458 -0.00051 -0.00233 0.00144 -0.00089 2.08368 A65 2.07660 -0.00018 0.00007 -0.00054 -0.00046 2.07614 A66 1.99938 0.00175 0.00237 0.00190 0.00427 2.00365 A67 2.12405 -0.00077 -0.00063 -0.00121 -0.00184 2.12221 A68 2.15973 -0.00098 -0.00174 -0.00068 -0.00242 2.15731 A69 2.10753 0.00015 0.00013 0.00017 0.00031 2.10784 A70 2.10013 -0.00011 -0.00117 0.00104 -0.00013 2.09999 A71 2.07547 -0.00004 0.00103 -0.00121 -0.00018 2.07528 A72 2.10889 -0.00004 -0.00132 0.00137 0.00005 2.10894 A73 2.07522 -0.00023 -0.00263 0.00218 -0.00046 2.07477 A74 2.09907 0.00027 0.00395 -0.00355 0.00041 2.09948 A75 2.08829 0.00022 0.00122 -0.00086 0.00035 2.08865 A76 2.10030 0.00013 0.00182 -0.00149 0.00033 2.10063 A77 2.09458 -0.00035 -0.00304 0.00235 -0.00069 2.09389 A78 2.08693 0.00040 0.00247 -0.00182 0.00065 2.08758 A79 2.10227 -0.00004 0.00049 -0.00050 -0.00001 2.10226 A80 2.09397 -0.00036 -0.00295 0.00232 -0.00063 2.09334 A81 2.09810 -0.00055 -0.00258 0.00168 -0.00090 2.09720 A82 2.09231 0.00019 0.00057 -0.00018 0.00039 2.09270 A83 2.09278 0.00036 0.00201 -0.00150 0.00051 2.09328 A84 3.13976 0.00018 0.00139 0.00219 0.00358 3.14334 A85 3.14147 -0.00002 -0.00045 0.00008 -0.00037 3.14111 D1 0.00546 -0.00001 -0.00089 0.00125 0.00036 0.00582 D2 -3.13122 0.00007 0.00659 -0.00468 0.00190 -3.12932 D3 -0.00387 -0.00002 0.00064 -0.00232 -0.00169 -0.00555 D4 3.12653 -0.00003 -0.00060 -0.00045 -0.00105 3.12549 D5 -2.84893 -0.00028 0.00285 -0.00396 -0.00110 -2.85004 D6 -0.76370 -0.00076 0.00292 -0.00623 -0.00331 -0.76700 D7 1.34337 0.00045 0.00741 -0.00800 -0.00059 1.34278 D8 3.00304 0.00008 -0.00067 0.00161 0.00094 3.00398 D9 0.01204 0.00011 0.00063 0.00292 0.00355 0.01559 D10 -1.02388 0.00039 0.00033 0.00731 0.00764 -1.01624 D11 1.05766 -0.00006 -0.00407 0.00913 0.00506 1.06273 D12 3.12456 -0.00003 -0.00230 0.00739 0.00509 3.12965 D13 1.93255 0.00032 -0.00163 0.00602 0.00439 1.93694 D14 -2.26909 -0.00014 -0.00603 0.00784 0.00182 -2.26727 D15 -0.20220 -0.00011 -0.00426 0.00610 0.00184 -0.20035 D16 -0.01959 -0.00011 -0.00037 -0.00312 -0.00349 -0.02308 D17 3.13237 -0.00018 -0.00458 0.00197 -0.00262 3.12975 D18 -2.99089 0.00007 0.00153 -0.00188 -0.00035 -2.99124 D19 0.16107 0.00000 -0.00268 0.00320 0.00052 0.16159 D20 -0.00539 0.00005 0.00086 0.00023 0.00109 -0.00429 D21 3.13110 -0.00004 -0.00688 0.00638 -0.00051 3.13059 D22 0.00234 -0.00007 -0.00036 -0.00213 -0.00249 -0.00015 D23 -3.12638 -0.00004 0.00066 -0.00148 -0.00081 -3.12719 D24 -0.00086 -0.00009 -0.00078 -0.00185 -0.00263 -0.00350 D25 3.13332 -0.00006 -0.00127 -0.00002 -0.00128 3.13203 D26 0.01764 0.00003 -0.00012 0.00180 0.00168 0.01932 D27 -3.13489 0.00011 0.00433 -0.00356 0.00078 -3.13412 D28 -0.01040 0.00004 0.00057 0.00010 0.00067 -0.00973 D29 3.13877 -0.00000 0.00107 -0.00178 -0.00071 3.13806 D30 -0.94489 0.00015 0.00926 0.00975 0.01901 -0.92587 D31 1.21672 0.00001 0.00548 0.01097 0.01644 1.23316 D32 -3.01818 0.00003 0.00665 0.01031 0.01696 -3.00122 D33 -3.01868 0.00087 0.01080 0.01226 0.02306 -2.99561 D34 -0.85707 0.00073 0.00702 0.01348 0.02049 -0.83658 D35 1.19121 0.00075 0.00818 0.01283 0.02101 1.21223 D36 1.16315 -0.00059 0.00608 0.01067 0.01675 1.17990 D37 -2.95843 -0.00073 0.00230 0.01189 0.01418 -2.94425 D38 -0.91015 -0.00071 0.00347 0.01124 0.01470 -0.89544 D39 1.25142 -0.00054 -0.01473 -0.00378 -0.01852 1.23291 D40 -0.83031 -0.00017 -0.01268 -0.00354 -0.01623 -0.84653 D41 -2.94108 -0.00011 -0.01102 -0.00486 -0.01588 -2.95696 D42 -2.97072 -0.00041 -0.01542 -0.00653 -0.02195 -2.99267 D43 1.23073 -0.00003 -0.01338 -0.00628 -0.01966 1.21108 D44 -0.88004 0.00003 -0.01171 -0.00761 -0.01931 -0.89935 D45 -0.87081 -0.00034 -0.01557 -0.00200 -0.01757 -0.88838 D46 -2.95254 0.00003 -0.01352 -0.00175 -0.01528 -2.96782 D47 1.21988 0.00009 -0.01186 -0.00308 -0.01493 1.20494 D48 -3.03011 -0.00041 -0.02494 -0.00166 -0.02660 -3.05671 D49 0.09419 -0.00015 -0.01652 -0.00565 -0.02217 0.07201 D50 1.17854 -0.00043 -0.02208 -0.00228 -0.02436 1.15418 D51 -1.98035 -0.00018 -0.01367 -0.00628 -0.01994 -2.00028 D52 -0.92834 -0.00065 -0.02433 -0.00374 -0.02808 -0.95642 D53 2.19596 -0.00040 -0.01591 -0.00773 -0.02365 2.17231 D54 1.12072 -0.00012 0.00011 -0.00479 -0.00469 1.11603 D55 -0.97863 -0.00008 0.00128 -0.00573 -0.00446 -0.98309 D56 -3.06953 -0.00016 -0.00101 -0.00392 -0.00494 -3.07447 D57 -1.05270 0.00016 0.00435 -0.00592 -0.00157 -1.05427 D58 3.13114 0.00020 0.00552 -0.00686 -0.00134 3.12980 D59 1.04024 0.00012 0.00323 -0.00505 -0.00183 1.03841 D60 -3.11839 -0.00009 0.00055 -0.00386 -0.00331 -3.12170 D61 1.06545 -0.00005 0.00172 -0.00481 -0.00309 1.06237 D62 -1.02545 -0.00013 -0.00057 -0.00300 -0.00357 -1.02902 D63 1.89012 -0.00008 0.00048 -0.00466 -0.00418 1.88594 D64 -1.24598 0.00001 0.00881 -0.01128 -0.00247 -1.24845 D65 -2.22229 -0.00021 -0.00418 -0.00233 -0.00651 -2.22881 D66 0.92479 -0.00011 0.00414 -0.00894 -0.00480 0.91999 D67 -0.14268 0.00002 0.00053 -0.00491 -0.00438 -0.14705 D68 3.00440 0.00011 0.00886 -0.01152 -0.00266 3.00174 D69 -0.00524 -0.00020 0.00073 -0.00192 -0.00121 -0.00645 D70 3.12449 0.00006 0.00461 -0.00331 0.00129 3.12578 D71 -3.13022 -0.00043 -0.00735 0.00190 -0.00545 -3.13567 D72 -0.00049 -0.00017 -0.00347 0.00051 -0.00295 -0.00344 D73 -3.12723 -0.00006 -0.00450 0.00383 -0.00069 -3.12792 D74 0.02143 -0.00017 -0.00587 0.00439 -0.00150 0.01993 D75 -0.00191 0.00020 0.00343 0.00006 0.00350 0.00158 D76 -3.13644 0.00009 0.00206 0.00062 0.00269 -3.13375 D77 3.13204 0.00029 0.00493 -0.00193 0.00300 3.13504 D78 -0.00611 0.00023 0.00401 -0.00172 0.00229 -0.00382 D79 0.00209 0.00003 0.00111 -0.00057 0.00054 0.00263 D80 -3.13607 -0.00003 0.00020 -0.00036 -0.00017 -3.13623 D81 0.00258 -0.00009 -0.00110 -0.00054 -0.00165 0.00093 D82 -3.13919 -0.00008 -0.00183 0.00073 -0.00110 -3.14029 D83 3.13698 0.00002 0.00026 -0.00108 -0.00083 3.13615 D84 -0.00479 0.00003 -0.00047 0.00019 -0.00028 -0.00507 D85 0.00180 0.00006 -0.00031 0.00301 0.00271 0.00450 D86 -3.12742 0.00007 0.00104 0.00097 0.00201 -3.12541 D87 3.12942 0.00001 -0.00148 0.00234 0.00087 3.13029 D88 0.00021 0.00002 -0.00013 0.00030 0.00017 0.00038 D89 -2.95568 -0.00003 0.00103 -0.00278 -0.00175 -2.95743 D90 0.18863 -0.00006 0.00163 -0.00441 -0.00278 0.18585 D91 0.20042 0.00002 0.00223 -0.00208 0.00015 0.20056 D92 -2.93846 -0.00001 0.00283 -0.00371 -0.00088 -2.93934 D93 -3.14027 -0.00003 -0.00056 -0.00015 -0.00071 -3.14098 D94 -0.00138 0.00009 0.00145 0.00005 0.00151 0.00013 D95 -0.00215 0.00003 0.00036 -0.00036 0.00000 -0.00214 D96 3.13675 0.00015 0.00238 -0.00016 0.00222 3.13897 D97 3.13801 0.00006 0.00058 0.00069 0.00127 3.13928 D98 -0.00086 -0.00006 -0.00145 0.00049 -0.00097 -0.00183 D99 -0.00341 0.00005 0.00130 -0.00057 0.00073 -0.00268 D100 3.14090 -0.00007 -0.00074 -0.00077 -0.00151 3.13940 D101 -3.13071 -0.00002 0.00125 -0.00210 -0.00086 -3.13157 D102 0.02290 0.00001 0.00269 -0.00295 -0.00026 0.02264 D103 0.00817 0.00001 0.00065 -0.00048 0.00017 0.00834 D104 -3.12140 0.00004 0.00209 -0.00132 0.00076 -3.12064 D105 3.13281 0.00002 -0.00153 0.00226 0.00073 3.13354 D106 -0.00452 -0.00000 -0.00212 0.00250 0.00037 -0.00415 D107 -0.00614 -0.00001 -0.00095 0.00068 -0.00027 -0.00641 D108 3.13972 -0.00003 -0.00154 0.00091 -0.00063 3.13909 D109 -0.00468 0.00000 0.00018 -0.00021 -0.00004 -0.00471 D110 -3.14009 0.00002 0.00044 -0.00005 0.00039 -3.13970 D111 3.12506 -0.00003 -0.00126 0.00064 -0.00063 3.12444 D112 -0.01035 -0.00001 -0.00100 0.00079 -0.00020 -0.01055 D113 0.00064 0.00001 0.00042 -0.00018 0.00024 0.00088 D114 -3.13792 -0.00001 0.00001 -0.00034 -0.00033 -3.13825 D115 3.13791 0.00003 0.00102 -0.00041 0.00060 3.13852 D116 -0.00065 0.00000 0.00060 -0.00057 0.00004 -0.00061 D117 -0.00095 -0.00000 -0.00071 0.00071 0.00000 -0.00094 D118 -3.14051 0.00002 -0.00033 0.00101 0.00068 -3.13983 D119 3.13448 -0.00002 -0.00095 0.00054 -0.00042 3.13407 D120 -0.00508 0.00001 -0.00058 0.00084 0.00026 -0.00482 D121 0.00295 -0.00000 0.00041 -0.00051 -0.00011 0.00285 D122 -3.14067 -0.00003 0.00003 -0.00081 -0.00078 -3.14145 D123 3.14153 0.00002 0.00082 -0.00036 0.00046 -3.14119 D124 -0.00209 -0.00000 0.00044 -0.00066 -0.00021 -0.00231 Item Value Threshold Converged? Maximum Force 0.001751 0.000002 NO RMS Force 0.000423 0.000001 NO Maximum Displacement 0.133950 0.000006 NO RMS Displacement 0.028907 0.000004 NO Predicted change in Energy=-9.561520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757877 -1.645874 2.616696 2 9 0 -3.552695 -1.012410 1.760704 3 9 0 -6.971374 -0.900841 -1.441591 4 8 0 -0.782540 0.265323 -1.224908 5 7 0 -2.123739 1.986264 0.747610 6 7 0 1.554933 -1.066893 0.251139 7 7 0 -1.841531 2.692478 -0.368897 8 7 0 -3.709830 3.487700 0.613634 9 7 0 8.617410 0.948835 -1.717707 10 6 0 -1.500308 -0.221853 -0.113840 11 6 0 -0.874051 -1.587893 0.293880 12 6 0 -1.369606 0.791992 1.051258 13 6 0 -2.978623 -0.421971 -0.464085 14 6 0 -0.800838 -2.543874 -0.898272 15 6 0 0.487163 -1.409109 0.904902 16 6 0 -3.934199 -0.801517 0.479539 17 6 0 -3.436525 -0.212601 -1.766462 18 6 0 2.653348 -0.966902 1.074310 19 6 0 -5.277615 -0.969105 0.183337 20 6 0 -4.774668 -0.369558 -2.116010 21 6 0 -3.244978 2.460647 1.308948 22 6 0 2.407286 -1.243057 2.396878 23 6 0 -5.674551 -0.745855 -1.128536 24 6 0 3.941746 -0.569940 0.494053 25 6 0 -2.820661 3.582177 -0.403199 26 6 0 5.137502 -0.658923 1.224308 27 6 0 3.984295 -0.086548 -0.823473 28 6 0 6.342247 -0.267892 0.662201 29 6 0 5.183257 0.305646 -1.397964 30 6 0 6.369505 0.217727 -0.654524 31 6 0 7.608691 0.620073 -1.239486 32 1 0 -1.532076 -2.013736 1.057640 33 1 0 -0.317052 1.058800 1.170930 34 1 0 -1.745456 0.388184 1.989760 35 1 0 -0.132215 -2.144788 -1.662681 36 1 0 -1.791848 -2.685082 -1.337333 37 1 0 -0.422493 -3.517686 -0.576916 38 1 0 -0.995941 1.215358 -1.298862 39 1 0 -2.712146 0.075821 -2.519956 40 1 0 -5.985597 -1.260499 0.950620 41 1 0 -5.119685 -0.205518 -3.131192 42 1 0 -3.669130 2.040457 2.209753 43 1 0 3.089106 -1.222136 3.235850 44 1 0 -2.885297 4.323376 -1.187723 45 1 0 5.133044 -1.047561 2.237433 46 1 0 3.060113 -0.020554 -1.387250 47 1 0 7.262810 -0.341179 1.232153 48 1 0 5.208530 0.681314 -2.415893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440161 0.000000 3 F 8.761626 4.685564 0.000000 4 O 4.558890 4.268517 6.301472 0.000000 5 N 4.998962 3.472797 6.052069 2.941306 0.000000 6 N 2.562494 5.326314 8.694298 3.068761 4.806337 7 N 5.872988 4.603203 6.354361 2.783038 1.350914 8 N 7.094099 4.646660 5.841311 4.725778 2.188137 9 N 9.343009 12.808485 15.700565 9.437643 11.069161 10 C 3.818778 2.889842 5.670672 1.409610 2.450825 11 C 2.839370 3.107714 6.376618 2.397811 3.813422 12 C 3.594436 2.919770 6.360801 2.408933 1.444716 13 C 4.995056 2.372311 4.138466 2.423634 2.828184 14 C 3.948543 4.121680 6.408609 2.828182 4.998114 15 C 1.749166 4.148520 7.835442 2.991982 4.286036 16 C 5.224553 1.353293 3.595141 3.738481 3.334869 17 C 6.233728 3.618575 3.615850 2.750514 3.588729 18 C 2.536290 6.244051 9.948337 4.313944 5.625698 19 C 6.542661 2.337800 2.348164 4.869565 4.358846 20 C 7.391654 4.115263 2.358521 4.139350 4.558250 21 C 5.881885 3.515807 5.722857 4.159745 1.340641 22 C 1.712055 5.998274 10.139538 5.056435 5.803343 23 C 7.497528 3.594584 1.343047 4.996352 4.857228 24 C 3.974955 7.613595 11.088391 5.096212 6.587001 25 C 7.018420 5.131138 6.197106 3.978777 2.087343 26 C 4.700418 8.713908 12.401227 6.473005 7.742731 27 C 4.967497 8.021309 11.003264 4.796632 6.638744 28 C 6.074872 9.983531 13.493668 7.389729 8.761360 29 C 6.285691 9.382500 12.214441 5.968443 7.798727 30 C 6.757533 10.285748 13.410806 7.174911 8.787997 31 C 8.181583 11.672304 14.660570 8.398739 10.026725 32 H 2.794613 2.362171 6.088568 3.311486 4.055390 33 H 3.249765 3.886789 7.412520 2.566383 2.074489 34 H 3.285897 2.297877 6.383257 3.358034 2.059100 35 H 4.399346 4.970062 6.954882 2.534404 5.180855 36 H 4.818236 3.936526 5.479222 3.120293 5.126267 37 H 3.885371 4.641017 7.105167 3.854956 5.911182 38 H 5.156949 4.567371 6.340700 0.976513 2.460543 39 H 6.433544 4.496089 4.500863 2.331617 3.830536 40 H 6.956923 2.576198 2.612237 5.842333 5.049419 41 H 8.346172 5.199728 2.601342 4.760928 5.368864 42 H 5.775208 3.087912 5.734837 4.824976 2.128152 43 H 2.448986 6.806876 11.099322 6.091021 6.607489 44 H 7.961046 6.132638 6.637237 4.570641 3.128510 45 H 4.432144 8.698883 12.652023 6.978941 8.005284 46 H 4.896278 7.390712 10.070184 3.856691 5.954600 47 H 6.777413 10.849196 14.493934 8.434017 9.682926 48 H 7.109927 9.852498 12.320818 6.122452 8.091527 6 7 8 9 10 6 N 0.000000 7 N 5.104242 0.000000 8 N 6.970901 2.255723 0.000000 9 N 7.603821 10.688734 12.800072 0.000000 10 C 3.190893 2.945303 4.378583 10.310728 0.000000 11 C 2.484599 4.438115 5.822846 10.028425 1.557080 12 C 3.556483 2.418967 3.596527 10.364953 1.549973 13 C 4.634717 3.316900 4.120882 11.743877 1.532362 14 C 3.008699 5.364948 6.864982 10.078387 2.548799 15 C 1.297941 4.885529 6.455875 8.862218 2.529318 16 C 5.500287 4.160181 4.297174 12.862135 2.571369 17 C 5.451164 3.596759 4.408149 12.109858 2.545621 18 C 1.376272 5.973094 7.781114 6.858239 4.384023 19 C 6.833584 5.051616 4.744072 14.155005 3.861962 20 C 6.793639 4.586040 4.843890 13.462710 3.840825 21 C 6.049930 2.199676 1.324533 12.335415 3.502000 22 C 2.315543 6.417974 7.935939 7.765297 4.755613 23 C 7.366954 5.204924 4.981795 14.404140 4.327643 24 C 2.450071 6.695846 8.661718 5.390769 5.486952 25 C 6.417775 1.323419 1.354066 11.810669 4.037042 26 C 3.734742 7.904246 9.789928 4.832194 6.785440 27 C 2.831548 6.470693 8.604655 4.830883 5.531975 28 C 4.870908 8.763628 10.730847 3.510094 7.880991 29 C 4.215227 7.490233 9.657069 3.508467 6.826219 30 C 5.064640 8.580623 10.672110 2.591902 7.900602 31 C 6.458777 9.713881 11.822278 1.163742 9.216820 32 H 3.328150 4.927395 5.933427 10.931215 2.141080 33 H 2.978073 2.713670 4.209641 9.390470 2.165825 34 H 4.004076 3.298828 3.919118 11.020374 2.203945 35 H 2.769663 5.291010 7.050238 9.280597 2.822812 36 H 4.042613 5.464292 6.751901 11.031895 2.765760 37 H 3.256113 6.373624 7.829395 10.147466 3.498377 38 H 3.757411 1.939520 4.023229 9.626162 1.929828 39 H 5.214664 3.497416 4.738743 11.391426 2.710453 40 H 7.575378 5.877111 5.276180 15.008296 4.725429 41 H 7.532108 5.174451 5.445298 13.857787 4.712173 42 H 6.386128 3.227179 2.154939 12.945101 3.901399 43 H 3.359507 7.254625 8.676641 7.733886 5.769203 44 H 7.130285 2.102320 2.150139 11.999194 4.871398 45 H 4.092508 8.332200 10.069843 5.636448 7.086017 46 H 2.458599 5.694181 7.883116 5.650882 4.739149 47 H 5.836857 9.729103 11.637942 3.492958 8.866688 48 H 4.849542 7.611723 9.828071 3.489913 7.150081 11 12 13 14 15 11 C 0.000000 12 C 2.546183 0.000000 13 C 2.522520 2.521687 0.000000 14 C 1.529865 3.905402 3.071439 0.000000 15 C 1.502736 2.883375 3.854898 2.489593 0.000000 16 C 3.165022 3.072990 1.395567 3.840849 4.483140 17 C 3.564087 3.636057 1.396316 3.624285 4.895217 18 C 3.665684 4.390717 5.863677 4.278939 2.217342 19 C 4.448201 4.373475 2.450281 4.867372 5.826399 20 C 4.744126 4.793249 2.440775 4.690615 6.155765 21 C 4.800243 2.523457 3.394713 5.990899 5.391395 22 C 3.912632 4.496335 6.153642 4.779351 2.437302 23 C 5.077115 5.064487 2.795430 5.199901 6.522384 24 C 4.926276 5.511424 6.987949 5.322319 3.578707 25 C 5.568199 3.464988 4.007725 6.469412 6.129092 26 C 6.153653 6.669150 8.293268 6.581965 4.721277 27 C 5.206346 5.740270 6.980250 5.379734 4.119026 28 C 7.345272 7.794061 9.389934 7.657599 5.970200 29 C 6.568013 7.012505 8.247292 6.646717 5.504260 30 C 7.525213 7.945647 9.371925 7.687631 6.299234 31 C 8.898496 9.267517 10.666692 8.991505 7.709224 32 H 1.094381 2.810435 2.634741 2.154378 2.113345 33 H 2.843316 1.092418 3.456864 4.182691 2.609235 34 H 2.745949 1.088628 2.863285 4.222557 3.064599 35 H 2.165314 4.185843 3.536491 1.091167 2.741776 36 H 2.169569 4.239540 2.700494 1.093076 3.442327 37 H 2.164784 4.703328 4.016215 1.093035 2.733012 38 H 3.226438 2.417008 2.703465 3.785547 3.734167 39 H 3.750228 3.881866 2.131997 3.625708 4.916324 40 H 5.163952 5.052744 3.427304 5.652184 6.474627 41 H 5.627387 5.705349 3.427019 5.395024 7.012520 42 H 4.964671 2.861571 3.699967 6.237227 5.556699 43 H 4.949301 5.358102 7.151721 5.828346 3.498340 44 H 6.417426 4.447587 4.801112 7.182470 6.972370 45 H 6.336762 6.861153 8.572555 6.876231 4.846707 46 H 4.556358 5.121422 6.122067 4.638231 3.715120 47 H 8.285116 8.708352 10.381266 8.626296 6.867092 48 H 7.034910 7.436750 8.488596 6.986953 6.139125 16 17 18 19 20 16 C 0.000000 17 C 2.374663 0.000000 18 C 6.616410 6.762064 0.000000 19 C 1.385853 2.786328 7.980853 0.000000 20 C 2.762219 1.391922 8.106195 2.428870 0.000000 21 C 3.435791 4.079350 6.825936 4.142682 4.698973 22 C 6.639697 7.248819 1.373315 8.002032 8.526994 23 C 2.370196 2.387482 8.617151 1.388672 1.387982 24 C 7.879362 7.725057 1.467735 9.233228 9.101014 25 C 4.608250 4.078985 7.269246 5.205268 4.729490 26 C 9.103339 9.091637 2.507663 10.471604 10.463870 27 C 8.056771 7.481557 2.479520 9.358180 8.858340 28 C 10.291912 10.076004 3.777092 11.650845 11.459258 29 C 9.374371 8.643206 3.759249 10.656235 10.006586 30 C 10.415914 9.878250 4.266384 11.737375 11.254930 31 C 11.756457 11.089087 5.694521 13.061653 12.453724 32 H 2.752067 3.853125 4.314385 3.985564 4.825949 33 H 4.125839 4.469434 3.596677 5.449304 5.719661 34 H 2.913202 4.162915 4.692951 4.193035 5.158260 35 H 4.566023 3.829175 4.078958 5.591525 4.990924 36 H 3.382086 3.000380 5.341154 4.172239 3.855542 37 H 4.563524 4.628499 4.323637 5.535834 5.587572 38 H 3.982946 2.866037 4.869447 5.030062 4.178333 39 H 3.355608 1.084281 6.541754 3.870568 2.148379 40 H 2.154255 3.870193 8.644818 1.083915 3.415310 41 H 3.846813 2.166925 8.870513 3.405012 1.084684 42 H 3.337771 4.576096 7.092755 3.968759 5.073717 43 H 7.556519 8.284090 2.219749 8.909763 9.550301 44 H 5.490399 4.605852 7.986264 5.967692 5.143449 45 H 9.239352 9.495571 2.740120 10.611658 10.843197 46 H 7.281154 6.510530 2.668391 8.537224 7.876338 47 H 11.231711 11.112335 4.654415 12.599863 12.494474 48 H 9.704216 8.715379 4.628940 10.928820 10.042834 21 22 23 24 25 21 C 0.000000 22 C 6.844641 0.000000 23 C 4.703808 8.831299 0.000000 24 C 7.842035 2.535429 9.753815 0.000000 25 C 2.090292 7.645570 5.234756 7.985943 0.000000 26 C 8.944544 3.028236 11.065439 1.403931 9.163410 27 C 7.955992 3.767642 9.686127 1.404048 7.742325 28 C 9.988898 4.409531 12.158891 2.425265 9.995849 29 C 9.110793 4.950285 10.911931 2.426464 8.705626 30 C 10.065992 5.210002 12.091835 2.798868 9.789885 31 C 11.299750 6.614303 13.353748 4.227029 10.874043 32 H 4.797634 4.231558 4.852524 5.689016 5.925264 33 H 3.249150 3.771408 6.103042 4.609590 3.887592 34 H 2.647107 4.480174 5.142723 5.958138 4.133269 35 H 6.303166 4.872598 5.741063 4.871223 6.450750 36 H 5.965980 5.801422 4.345064 6.379804 6.419470 37 H 6.874836 4.693084 5.964181 5.374268 7.495962 38 H 3.661910 5.593233 5.075900 5.548206 3.119879 39 H 4.542226 7.219645 3.374470 7.333180 4.097191 40 H 4.635334 8.516599 2.164370 9.961800 5.941478 41 H 5.507977 9.396347 2.147201 9.766511 5.203277 42 H 1.080700 6.909364 4.788467 8.226982 3.150288 43 H 7.576045 1.081291 9.801857 2.944454 8.440939 44 H 3.135681 8.476200 5.786238 8.566296 1.081218 45 H 9.130217 2.737407 11.323643 2.164876 9.574385 46 H 7.292463 4.029928 8.768543 2.149047 6.966458 47 H 10.875189 5.074059 13.157200 3.409778 10.942736 48 H 9.407564 5.891769 11.051496 3.411475 8.771195 26 27 28 29 30 26 C 0.000000 27 C 2.418865 0.000000 28 C 1.385741 2.792857 0.000000 29 C 2.794423 1.386134 2.432383 0.000000 30 C 2.411712 2.410468 1.403686 1.402718 0.000000 31 C 3.716569 3.715996 2.451281 2.450859 1.428161 32 H 6.807832 6.138647 8.075228 7.516995 8.387247 33 H 5.718880 4.877607 6.809198 6.117177 6.982101 34 H 7.004104 6.400757 8.222152 7.713012 8.536620 35 H 6.189703 4.678278 7.130672 5.859091 6.990724 36 H 7.660497 6.354546 8.718053 7.589481 8.689086 37 H 6.506187 5.590463 7.606463 6.834941 7.751810 38 H 6.891912 5.169497 7.739173 6.246590 7.460579 39 H 8.727905 6.909901 9.603452 7.978036 9.272343 40 H 11.142717 10.194327 12.371103 11.520067 12.546322 41 H 11.152840 9.392666 12.073508 10.460209 11.760719 42 H 9.263613 8.502912 10.389950 9.715448 10.597199 43 H 2.925652 4.309179 4.256428 5.309597 5.288595 44 H 9.747128 8.171376 10.471366 9.015981 10.138639 45 H 1.085119 3.407685 2.133403 3.879408 3.390163 46 H 3.397542 1.084579 3.877348 2.148083 3.397902 47 H 2.148942 3.878027 1.085196 3.414738 2.160999 48 H 3.879735 2.150388 3.414816 1.085331 2.159906 31 32 33 34 35 31 C 0.000000 32 H 9.786080 0.000000 33 H 8.295781 3.305994 0.000000 34 H 9.898579 2.585265 1.777793 0.000000 35 H 8.230746 3.062177 4.280945 4.728511 0.000000 36 H 9.965127 2.500816 4.741630 4.529532 1.775429 37 H 9.058695 2.482904 4.900031 4.857352 1.774259 38 H 8.625403 4.033311 2.566178 3.472898 3.488406 39 H 10.414196 4.307900 4.508365 4.622726 3.510280 40 H 13.897402 4.518038 6.128628 4.666558 6.470965 41 H 12.894639 5.804042 6.570543 6.161335 5.549067 42 H 11.878720 4.725552 3.644068 2.545373 6.709827 43 H 6.621859 5.169773 4.590041 5.245842 5.934965 44 H 11.128383 6.857977 4.776670 5.184725 7.045721 45 H 4.582445 6.837341 5.939507 7.031108 6.643626 46 H 4.595846 5.571217 4.372017 5.887678 3.844372 47 H 2.674442 8.954212 7.708307 9.069443 8.143676 48 H 2.673659 8.047639 6.598473 8.237331 6.089150 36 37 38 39 40 36 H 0.000000 37 H 1.773865 0.000000 38 H 3.981003 4.822008 0.000000 39 H 3.141358 4.683077 2.394781 0.000000 40 H 4.985147 6.194868 6.007221 4.954405 0.000000 41 H 4.521136 6.289547 4.730918 2.499801 4.303949 42 H 6.199735 7.014209 4.487438 5.210159 4.224659 43 H 6.846746 5.669044 6.572108 8.274570 9.358097 44 H 7.094821 8.241404 3.638927 4.454947 6.735283 45 H 7.963326 6.699707 7.429041 9.243470 11.194884 46 H 5.535678 5.001511 4.241093 5.883135 9.424859 47 H 9.699637 8.510393 8.777004 10.665455 13.283248 48 H 7.842271 7.260982 6.326802 7.944467 11.849579 41 42 43 44 45 41 H 0.000000 42 H 5.972788 0.000000 43 H 10.438246 7.574374 0.000000 44 H 5.411140 4.167608 9.274383 0.000000 45 H 11.603863 9.328177 2.281446 10.240725 0.000000 46 H 8.365683 7.903727 4.776787 7.365964 4.300013 47 H 13.129484 11.230993 4.712822 11.427945 2.458753 48 H 10.390869 10.102312 6.329082 8.960080 4.964691 46 47 48 46 H 0.000000 47 H 4.962532 0.000000 48 H 2.483228 4.309732 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2875125 0.0628530 0.0601089 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.1595348073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1052827395 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.001074 -0.004074 0.001482 Rot= 1.000000 0.000099 -0.000047 -0.000121 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2282 1750. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3666 241. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26296993 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210699 0.000034674 0.000001021 2 9 0.000246647 -0.000032454 0.000086718 3 9 0.000172262 0.000016485 0.000078559 4 8 0.000080393 -0.000473982 0.000226281 5 7 -0.000077037 -0.000348599 -0.000032888 6 7 0.000022308 -0.000038843 0.000276918 7 7 -0.000060453 0.000231697 0.000275571 8 7 0.000280514 -0.000263591 -0.000139242 9 7 -0.000321835 -0.000130843 0.000217869 10 6 0.000028281 -0.000139160 -0.000075938 11 6 0.000051126 0.000317310 -0.000357165 12 6 -0.000093591 0.000167743 -0.000208947 13 6 0.000086148 0.000027366 -0.000191518 14 6 -0.000020315 0.000130421 -0.000033188 15 6 0.000381151 -0.000295670 -0.000025192 16 6 0.000051705 0.000083638 -0.000031151 17 6 0.000131579 -0.000065977 0.000201793 18 6 -0.000140990 0.000243978 -0.000205997 19 6 0.000002933 0.000026565 -0.000144439 20 6 -0.000083724 -0.000079781 0.000140602 21 6 0.000181767 0.000532225 -0.000145245 22 6 0.000118500 -0.000129324 0.000019533 23 6 -0.000219272 0.000008219 -0.000161640 24 6 0.000120779 0.000013535 -0.000140500 25 6 -0.000418058 0.000016982 0.000132547 26 6 -0.000149444 0.000138400 -0.000318406 27 6 -0.000126575 -0.000132542 0.000292611 28 6 -0.000316947 0.000042460 -0.000269248 29 6 0.000185020 -0.000118614 0.000426501 30 6 0.000043647 -0.000033955 0.000105244 31 6 0.000564273 0.000234412 -0.000391360 32 1 -0.000124082 -0.000102055 0.000180612 33 1 0.000017700 -0.000044311 -0.000041117 34 1 -0.000186324 -0.000113584 0.000027474 35 1 -0.000054275 0.000051680 0.000166290 36 1 -0.000151297 0.000053694 -0.000028515 37 1 0.000012334 -0.000040755 0.000011851 38 1 0.000046869 0.000226398 -0.000040230 39 1 0.000109640 -0.000019226 0.000047640 40 1 0.000018229 0.000011757 -0.000044539 41 1 -0.000016681 -0.000000131 0.000073982 42 1 -0.000087397 0.000021453 0.000028734 43 1 -0.000024818 0.000021486 -0.000069742 44 1 -0.000026545 0.000028579 0.000027450 45 1 -0.000043731 -0.000067111 0.000080805 46 1 -0.000163614 -0.000063596 0.000050846 47 1 0.000071543 0.000048587 -0.000107584 48 1 0.000092352 0.000004362 0.000026336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564273 RMS 0.000171052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515893 RMS 0.000144010 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= -8.10D-05 DEPred=-9.56D-05 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0206D-01 Trust test= 8.47D-01 RLast= 1.01D-01 DXMaxT set to 3.02D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00250 0.00329 0.00387 0.00669 0.00745 Eigenvalues --- 0.01069 0.01189 0.01280 0.01444 0.01676 Eigenvalues --- 0.01694 0.01709 0.01767 0.01793 0.01804 Eigenvalues --- 0.01983 0.02054 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02165 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02373 0.02442 Eigenvalues --- 0.02501 0.02565 0.02585 0.03932 0.04659 Eigenvalues --- 0.04832 0.05406 0.05525 0.05636 0.05679 Eigenvalues --- 0.05946 0.06386 0.07100 0.09116 0.12554 Eigenvalues --- 0.14655 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16025 0.16100 0.16855 Eigenvalues --- 0.17019 0.18357 0.20055 0.21878 0.22122 Eigenvalues --- 0.22389 0.22628 0.23312 0.23634 0.23921 Eigenvalues --- 0.24078 0.24135 0.24664 0.24759 0.24883 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25144 Eigenvalues --- 0.25863 0.26815 0.27855 0.29279 0.29286 Eigenvalues --- 0.29533 0.31929 0.32782 0.33168 0.34309 Eigenvalues --- 0.34446 0.34463 0.34499 0.34796 0.35245 Eigenvalues --- 0.35296 0.35329 0.35346 0.35380 0.35450 Eigenvalues --- 0.35493 0.35550 0.35880 0.35886 0.35943 Eigenvalues --- 0.36027 0.39150 0.41062 0.41526 0.42262 Eigenvalues --- 0.42855 0.42968 0.43955 0.45296 0.45506 Eigenvalues --- 0.46501 0.46632 0.47086 0.47377 0.47584 Eigenvalues --- 0.47728 0.47922 0.48029 0.49230 0.51784 Eigenvalues --- 0.52546 0.52799 0.55084 0.56278 0.59130 Eigenvalues --- 0.61278 0.64941 1.25956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.53531467D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36649 0.36788 0.23918 0.02645 Iteration 1 RMS(Cart)= 0.02116979 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00014019 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30544 -0.00006 0.00104 -0.00124 -0.00020 3.30524 R2 3.23531 0.00020 0.00075 -0.00034 0.00041 3.23572 R3 2.55735 0.00016 0.00077 -0.00056 0.00021 2.55756 R4 2.53799 -0.00019 -0.00100 0.00081 -0.00019 2.53780 R5 2.66378 -0.00017 -0.00067 0.00026 -0.00040 2.66337 R6 1.84534 0.00021 -0.00002 0.00021 0.00019 1.84553 R7 2.55286 0.00001 0.00071 -0.00105 -0.00033 2.55252 R8 2.73012 0.00027 -0.00065 0.00105 0.00040 2.73051 R9 2.53344 0.00008 0.00021 0.00004 0.00026 2.53370 R10 2.45275 -0.00026 -0.00072 0.00043 -0.00029 2.45246 R11 2.60078 -0.00034 0.00016 -0.00082 -0.00066 2.60012 R12 2.50090 0.00012 -0.00012 0.00035 0.00023 2.50113 R13 2.50300 -0.00027 -0.00020 -0.00042 -0.00062 2.50239 R14 2.55881 -0.00044 0.00005 -0.00071 -0.00065 2.55816 R15 2.19915 -0.00041 -0.00011 -0.00013 -0.00024 2.19891 R16 2.94246 -0.00025 0.00139 -0.00250 -0.00111 2.94135 R17 2.92903 0.00004 0.00003 0.00005 0.00007 2.92910 R18 2.89574 -0.00049 -0.00030 -0.00066 -0.00095 2.89479 R19 2.89103 -0.00023 0.00026 -0.00085 -0.00059 2.89043 R20 2.83976 0.00007 0.00019 -0.00023 -0.00004 2.83972 R21 2.06808 0.00024 0.00015 0.00042 0.00057 2.06865 R22 2.06437 0.00000 -0.00001 0.00005 0.00005 2.06442 R23 2.05721 0.00013 0.00002 0.00018 0.00020 2.05741 R24 2.63724 -0.00027 -0.00064 0.00042 -0.00022 2.63702 R25 2.63865 -0.00036 0.00027 -0.00093 -0.00067 2.63799 R26 2.06201 -0.00013 -0.00022 0.00003 -0.00019 2.06182 R27 2.06561 0.00014 0.00004 0.00021 0.00025 2.06587 R28 2.06554 0.00005 -0.00005 0.00016 0.00011 2.06565 R29 2.61888 0.00004 -0.00026 0.00036 0.00010 2.61898 R30 2.63035 0.00009 -0.00022 0.00036 0.00014 2.63049 R31 2.04899 0.00004 0.00004 0.00005 0.00009 2.04909 R32 2.59519 0.00005 -0.00029 0.00044 0.00015 2.59534 R33 2.77362 -0.00006 0.00025 -0.00045 -0.00019 2.77342 R34 2.62421 -0.00004 0.00042 -0.00058 -0.00016 2.62405 R35 2.04830 -0.00005 0.00005 -0.00017 -0.00012 2.04819 R36 2.62291 -0.00010 0.00034 -0.00057 -0.00023 2.62268 R37 2.04976 -0.00006 0.00012 -0.00028 -0.00016 2.04960 R38 2.04223 0.00005 0.00017 -0.00014 0.00003 2.04226 R39 2.04334 -0.00007 0.00009 -0.00028 -0.00018 2.04316 R40 2.65305 -0.00027 -0.00023 -0.00021 -0.00044 2.65260 R41 2.65327 -0.00045 0.00052 -0.00144 -0.00092 2.65235 R42 2.04321 0.00000 0.00018 -0.00026 -0.00008 2.04312 R43 2.61867 0.00007 -0.00022 0.00040 0.00017 2.61884 R44 2.05058 0.00010 0.00015 0.00005 0.00020 2.05078 R45 2.61941 0.00021 -0.00031 0.00071 0.00040 2.61981 R46 2.04956 0.00011 -0.00008 0.00035 0.00027 2.04983 R47 2.65258 -0.00033 0.00021 -0.00085 -0.00064 2.65194 R48 2.05072 0.00000 0.00010 -0.00012 -0.00001 2.05071 R49 2.65075 -0.00023 -0.00000 -0.00039 -0.00040 2.65036 R50 2.05098 -0.00002 0.00017 -0.00026 -0.00009 2.05089 R51 2.69883 0.00031 -0.00000 0.00062 0.00061 2.69945 A1 1.56240 -0.00013 -0.00006 -0.00033 -0.00038 1.56202 A2 1.85944 0.00014 0.00180 -0.00192 -0.00012 1.85932 A3 2.09071 0.00038 0.00029 0.00035 0.00064 2.09135 A4 1.91324 -0.00032 -0.00039 -0.00013 -0.00053 1.91271 A5 2.26669 -0.00005 0.00036 -0.00028 0.00008 2.26677 A6 1.95462 0.00015 0.00082 -0.00069 0.00013 1.95475 A7 1.79088 0.00012 0.00168 -0.00211 -0.00042 1.79046 A8 1.79041 0.00008 0.00251 -0.00348 -0.00097 1.78944 A9 1.88053 -0.00024 0.00148 -0.00281 -0.00133 1.87919 A10 1.90021 0.00008 0.00114 -0.00071 0.00044 1.90064 A11 1.93501 0.00022 0.00019 0.00020 0.00039 1.93540 A12 1.92102 0.00036 0.00014 0.00113 0.00128 1.92230 A13 1.91059 -0.00018 -0.00214 0.00108 -0.00105 1.90954 A14 1.91621 -0.00023 -0.00077 0.00104 0.00028 1.91648 A15 1.94273 -0.00038 -0.00031 -0.00143 -0.00174 1.94099 A16 1.94595 0.00024 0.00093 -0.00068 0.00025 1.94620 A17 1.85697 0.00008 -0.00062 0.00116 0.00053 1.85750 A18 1.92607 0.00007 0.00048 -0.00070 -0.00022 1.92584 A19 1.90653 0.00005 -0.00040 0.00071 0.00030 1.90683 A20 1.88302 -0.00004 -0.00013 0.00113 0.00100 1.88403 A21 1.91634 0.00052 0.00050 0.00083 0.00133 1.91767 A22 1.90083 -0.00002 0.00017 0.00055 0.00072 1.90155 A23 1.88347 -0.00025 -0.00006 -0.00086 -0.00093 1.88255 A24 1.90006 -0.00017 -0.00028 -0.00024 -0.00051 1.89955 A25 1.95658 -0.00021 -0.00053 -0.00034 -0.00088 1.95571 A26 1.90584 0.00014 0.00022 0.00009 0.00031 1.90614 A27 2.14307 -0.00036 -0.00046 0.00023 -0.00022 2.14285 A28 2.10595 0.00018 0.00027 -0.00033 -0.00005 2.10590 A29 2.03410 0.00017 0.00018 0.00011 0.00029 2.03439 A30 1.92483 -0.00018 -0.00090 -0.00004 -0.00094 1.92389 A31 1.92873 -0.00008 0.00005 -0.00035 -0.00030 1.92843 A32 1.92216 0.00005 0.00007 0.00033 0.00040 1.92256 A33 1.89800 0.00010 0.00032 -0.00009 0.00023 1.89823 A34 1.89622 0.00006 0.00035 -0.00013 0.00021 1.89643 A35 1.89317 0.00004 0.00014 0.00029 0.00043 1.89360 A36 1.98373 0.00006 -0.00053 0.00084 0.00031 1.98404 A37 2.12000 0.00020 0.00062 -0.00019 0.00042 2.12042 A38 2.17944 -0.00026 -0.00010 -0.00066 -0.00076 2.17867 A39 2.08228 -0.00023 -0.00063 0.00040 -0.00023 2.08205 A40 2.04516 0.00029 0.00050 -0.00004 0.00046 2.04562 A41 2.15571 -0.00006 0.00013 -0.00035 -0.00022 2.15549 A42 2.13245 -0.00008 -0.00023 0.00005 -0.00018 2.13228 A43 2.05892 -0.00007 -0.00106 0.00065 -0.00041 2.05851 A44 2.09179 0.00016 0.00128 -0.00070 0.00059 2.09238 A45 2.00249 -0.00006 -0.00023 0.00007 -0.00015 2.00233 A46 2.07577 -0.00020 0.00014 -0.00093 -0.00078 2.07498 A47 2.20483 0.00026 0.00010 0.00084 0.00094 2.20577 A48 2.04829 0.00002 0.00010 0.00003 0.00014 2.04843 A49 2.11108 0.00001 0.00021 -0.00018 0.00003 2.11112 A50 2.12380 -0.00003 -0.00031 0.00015 -0.00017 2.12364 A51 2.06599 0.00004 0.00024 -0.00005 0.00019 2.06618 A52 2.12207 0.00001 0.00036 -0.00030 0.00006 2.12213 A53 2.09513 -0.00006 -0.00059 0.00034 -0.00025 2.09488 A54 1.92633 0.00019 -0.00122 0.00222 0.00100 1.92733 A55 2.14085 -0.00001 0.00003 0.00001 0.00004 2.14089 A56 2.21594 -0.00017 0.00121 -0.00223 -0.00102 2.21492 A57 1.92152 -0.00002 0.00000 0.00010 0.00010 1.92162 A58 2.10880 0.00004 0.00063 -0.00065 -0.00001 2.10878 A59 2.25281 -0.00002 -0.00065 0.00054 -0.00011 2.25270 A60 2.06878 -0.00000 0.00020 -0.00022 -0.00002 2.06875 A61 2.08458 0.00009 0.00022 0.00003 0.00025 2.08483 A62 2.12983 -0.00008 -0.00042 0.00020 -0.00022 2.12960 A63 2.12336 0.00026 -0.00041 0.00142 0.00101 2.12438 A64 2.08368 -0.00018 0.00006 -0.00077 -0.00071 2.08298 A65 2.07614 -0.00008 0.00035 -0.00065 -0.00030 2.07583 A66 2.00365 -0.00006 -0.00253 0.00350 0.00097 2.00462 A67 2.12221 0.00007 0.00120 -0.00144 -0.00025 2.12197 A68 2.15731 -0.00001 0.00132 -0.00206 -0.00073 2.15657 A69 2.10784 0.00006 -0.00018 0.00040 0.00021 2.10805 A70 2.09999 -0.00008 -0.00022 -0.00010 -0.00032 2.09968 A71 2.07528 0.00002 0.00040 -0.00030 0.00010 2.07538 A72 2.10894 -0.00005 -0.00038 0.00021 -0.00018 2.10876 A73 2.07477 -0.00012 -0.00035 -0.00031 -0.00066 2.07410 A74 2.09948 0.00018 0.00074 0.00010 0.00084 2.10032 A75 2.08865 0.00015 0.00006 0.00042 0.00049 2.08913 A76 2.10063 0.00006 0.00023 0.00023 0.00046 2.10110 A77 2.09389 -0.00021 -0.00030 -0.00065 -0.00095 2.09294 A78 2.08758 0.00023 0.00018 0.00065 0.00083 2.08841 A79 2.10226 -0.00002 0.00014 -0.00007 0.00007 2.10233 A80 2.09334 -0.00021 -0.00032 -0.00058 -0.00090 2.09245 A81 2.09720 -0.00031 -0.00003 -0.00102 -0.00105 2.09615 A82 2.09270 0.00015 -0.00014 0.00062 0.00048 2.09318 A83 2.09328 0.00016 0.00017 0.00039 0.00057 2.09385 A84 3.14334 -0.00014 -0.00146 -0.00257 -0.00403 3.13931 A85 3.14111 0.00000 0.00004 0.00000 0.00005 3.14115 D1 0.00582 -0.00002 -0.00081 -0.00040 -0.00121 0.00461 D2 -3.12932 0.00005 0.00037 0.00232 0.00269 -3.12663 D3 -0.00555 0.00005 0.00174 -0.00055 0.00118 -0.00437 D4 3.12549 -0.00001 0.00073 -0.00088 -0.00015 3.12533 D5 -2.85004 -0.00016 -0.00075 0.00102 0.00027 -2.84976 D6 -0.76700 0.00018 0.00092 0.00037 0.00128 -0.76572 D7 1.34278 0.00008 0.00083 0.00133 0.00216 1.34494 D8 3.00398 -0.00008 -0.00100 -0.00022 -0.00122 3.00276 D9 0.01559 -0.00013 -0.00258 0.00020 -0.00238 0.01321 D10 -1.01624 -0.00006 -0.00520 0.00649 0.00129 -1.01496 D11 1.06273 0.00003 -0.00514 0.00702 0.00189 1.06462 D12 3.12965 0.00004 -0.00482 0.00695 0.00213 3.13178 D13 1.93694 -0.00001 -0.00334 0.00601 0.00267 1.93961 D14 -2.26727 0.00008 -0.00327 0.00655 0.00327 -2.26400 D15 -0.20035 0.00009 -0.00296 0.00647 0.00352 -0.19684 D16 -0.02308 0.00014 0.00272 -0.00030 0.00242 -0.02066 D17 3.12975 0.00005 0.00051 -0.00019 0.00031 3.13006 D18 -2.99124 0.00003 0.00096 0.00009 0.00105 -2.99019 D19 0.16159 -0.00006 -0.00126 0.00020 -0.00106 0.16054 D20 -0.00429 -0.00001 -0.00037 0.00124 0.00087 -0.00343 D21 3.13059 -0.00008 -0.00159 -0.00159 -0.00318 3.12741 D22 -0.00015 0.00004 0.00180 -0.00172 0.00008 -0.00007 D23 -3.12719 0.00001 0.00070 -0.00095 -0.00026 -3.12745 D24 -0.00350 0.00008 0.00171 -0.00009 0.00162 -0.00188 D25 3.13203 0.00003 0.00064 -0.00040 0.00024 3.13227 D26 0.01932 -0.00007 -0.00151 0.00019 -0.00132 0.01800 D27 -3.13412 0.00002 0.00082 0.00010 0.00091 -3.13321 D28 -0.00973 -0.00001 -0.00018 -0.00005 -0.00023 -0.00996 D29 3.13806 0.00005 0.00092 0.00026 0.00118 3.13924 D30 -0.92587 -0.00006 -0.01373 -0.00064 -0.01437 -0.94025 D31 1.23316 -0.00008 -0.01266 -0.00309 -0.01576 1.21741 D32 -3.00122 0.00004 -0.01269 -0.00141 -0.01410 -3.01532 D33 -2.99561 -0.00022 -0.01607 0.00124 -0.01483 -3.01045 D34 -0.83658 -0.00024 -0.01500 -0.00122 -0.01622 -0.85279 D35 1.21223 -0.00012 -0.01503 0.00046 -0.01456 1.19767 D36 1.17990 -0.00004 -0.01385 -0.00146 -0.01531 1.16459 D37 -2.94425 -0.00006 -0.01278 -0.00391 -0.01669 -2.96094 D38 -0.89544 0.00006 -0.01281 -0.00223 -0.01504 -0.91048 D39 1.23291 0.00022 0.00279 0.00778 0.01056 1.24347 D40 -0.84653 0.00004 0.00244 0.00676 0.00920 -0.83733 D41 -2.95696 0.00011 0.00270 0.00703 0.00973 -2.94723 D42 -2.99267 0.00019 0.00535 0.00460 0.00995 -2.98272 D43 1.21108 0.00001 0.00500 0.00358 0.00859 1.21967 D44 -0.89935 0.00008 0.00526 0.00385 0.00912 -0.89023 D45 -0.88838 0.00004 0.00230 0.00733 0.00963 -0.87874 D46 -2.96782 -0.00014 0.00196 0.00631 0.00827 -2.95955 D47 1.20494 -0.00006 0.00222 0.00658 0.00880 1.21374 D48 -3.05671 -0.00011 0.00120 -0.00534 -0.00414 -3.06085 D49 0.07201 -0.00009 0.00177 -0.00395 -0.00219 0.06983 D50 1.15418 0.00016 0.00060 -0.00267 -0.00208 1.15210 D51 -2.00028 0.00018 0.00116 -0.00128 -0.00012 -2.00041 D52 -0.95642 -0.00002 0.00225 -0.00541 -0.00316 -0.95958 D53 2.17231 -0.00000 0.00281 -0.00402 -0.00121 2.17110 D54 1.11603 0.00005 0.00380 -0.00365 0.00015 1.11618 D55 -0.98309 0.00010 0.00395 -0.00329 0.00067 -0.98242 D56 -3.07447 0.00006 0.00371 -0.00363 0.00007 -3.07440 D57 -1.05427 -0.00003 0.00248 -0.00124 0.00124 -1.05303 D58 3.12980 0.00002 0.00264 -0.00088 0.00176 3.13156 D59 1.03841 -0.00002 0.00239 -0.00122 0.00116 1.03958 D60 -3.12170 -0.00004 0.00260 -0.00264 -0.00004 -3.12174 D61 1.06237 -0.00000 0.00275 -0.00228 0.00048 1.06284 D62 -1.02902 -0.00004 0.00250 -0.00262 -0.00012 -1.02914 D63 1.88594 0.00013 0.00300 -0.00400 -0.00100 1.88493 D64 -1.24845 0.00021 0.00431 -0.00097 0.00335 -1.24511 D65 -2.22881 -0.00015 0.00361 -0.00684 -0.00324 -2.23204 D66 0.91999 -0.00006 0.00492 -0.00381 0.00111 0.92110 D67 -0.14705 -0.00007 0.00331 -0.00570 -0.00239 -0.14944 D68 3.00174 0.00001 0.00463 -0.00267 0.00196 3.00370 D69 -0.00645 -0.00002 0.00052 -0.00120 -0.00068 -0.00713 D70 3.12578 0.00000 0.00093 -0.00033 0.00059 3.12637 D71 -3.13567 -0.00004 -0.00002 -0.00253 -0.00256 -3.13823 D72 -0.00344 -0.00002 0.00038 -0.00167 -0.00129 -0.00473 D73 -3.12792 0.00000 -0.00124 0.00085 -0.00040 -3.12832 D74 0.01993 0.00001 -0.00172 0.00130 -0.00042 0.01951 D75 0.00158 0.00002 -0.00072 0.00216 0.00144 0.00302 D76 -3.13375 0.00002 -0.00120 0.00261 0.00141 -3.13234 D77 3.13504 0.00003 0.00056 0.00092 0.00148 3.13652 D78 -0.00382 0.00002 0.00051 0.00068 0.00119 -0.00263 D79 0.00263 0.00000 0.00017 0.00007 0.00024 0.00287 D80 -3.13623 -0.00000 0.00012 -0.00017 -0.00005 -3.13628 D81 0.00093 -0.00000 0.00050 -0.00105 -0.00055 0.00038 D82 -3.14029 -0.00001 -0.00011 -0.00048 -0.00059 -3.14088 D83 3.13615 -0.00001 0.00098 -0.00150 -0.00053 3.13562 D84 -0.00507 -0.00002 0.00038 -0.00094 -0.00057 -0.00564 D85 0.00450 -0.00006 -0.00237 0.00138 -0.00099 0.00352 D86 -3.12541 -0.00000 -0.00126 0.00175 0.00049 -3.12492 D87 3.13029 -0.00003 -0.00117 0.00054 -0.00064 3.12965 D88 0.00038 0.00003 -0.00007 0.00091 0.00084 0.00122 D89 -2.95743 -0.00000 0.00162 -0.00242 -0.00080 -2.95823 D90 0.18585 -0.00000 0.00253 -0.00357 -0.00104 0.18481 D91 0.20056 -0.00003 0.00038 -0.00155 -0.00117 0.19940 D92 -2.93934 -0.00003 0.00129 -0.00270 -0.00141 -2.94075 D93 -3.14098 0.00000 0.00032 -0.00045 -0.00013 -3.14112 D94 0.00013 0.00001 -0.00042 0.00115 0.00073 0.00086 D95 -0.00214 0.00001 0.00037 -0.00021 0.00016 -0.00198 D96 3.13897 0.00002 -0.00037 0.00139 0.00102 3.13999 D97 3.13928 -0.00000 -0.00065 0.00094 0.00029 3.13956 D98 -0.00183 -0.00001 0.00010 -0.00068 -0.00058 -0.00241 D99 -0.00268 0.00001 -0.00005 0.00038 0.00033 -0.00236 D100 3.13940 -0.00000 0.00069 -0.00124 -0.00054 3.13885 D101 -3.13157 0.00000 0.00096 -0.00103 -0.00008 -3.13165 D102 0.02264 0.00001 0.00089 -0.00051 0.00038 0.02302 D103 0.00834 0.00000 0.00005 0.00011 0.00017 0.00851 D104 -3.12064 0.00001 -0.00001 0.00063 0.00062 -3.12001 D105 3.13354 -0.00001 -0.00094 0.00091 -0.00003 3.13351 D106 -0.00415 -0.00001 -0.00082 0.00056 -0.00027 -0.00442 D107 -0.00641 -0.00001 -0.00006 -0.00021 -0.00027 -0.00668 D108 3.13909 -0.00001 0.00006 -0.00056 -0.00051 3.13858 D109 -0.00471 0.00000 0.00007 -0.00003 0.00004 -0.00467 D110 -3.13970 0.00000 -0.00018 0.00034 0.00016 -3.13954 D111 3.12444 -0.00001 0.00013 -0.00054 -0.00041 3.12402 D112 -0.01055 -0.00001 -0.00012 -0.00017 -0.00029 -0.01084 D113 0.00088 0.00000 -0.00006 0.00023 0.00016 0.00105 D114 -3.13825 -0.00000 0.00025 -0.00034 -0.00009 -3.13834 D115 3.13852 0.00001 -0.00018 0.00058 0.00040 3.13892 D116 -0.00061 0.00000 0.00013 0.00001 0.00015 -0.00046 D117 -0.00094 -0.00000 -0.00019 0.00004 -0.00015 -0.00109 D118 -3.13983 -0.00000 -0.00059 0.00074 0.00015 -3.13968 D119 3.13407 -0.00000 0.00006 -0.00033 -0.00027 3.13380 D120 -0.00482 -0.00000 -0.00034 0.00037 0.00003 -0.00479 D121 0.00285 0.00000 0.00019 -0.00014 0.00005 0.00289 D122 -3.14145 -0.00000 0.00059 -0.00084 -0.00025 3.14148 D123 -3.14119 0.00001 -0.00013 0.00043 0.00030 -3.14089 D124 -0.00231 0.00000 0.00027 -0.00027 0.00000 -0.00230 Item Value Threshold Converged? Maximum Force 0.000516 0.000002 NO RMS Force 0.000144 0.000001 NO Maximum Displacement 0.091443 0.000006 NO RMS Displacement 0.021169 0.000004 NO Predicted change in Energy=-1.758706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765776 -1.633464 2.630954 2 9 0 -3.565306 -1.016794 1.749574 3 9 0 -6.948996 -0.902063 -1.489980 4 8 0 -0.764786 0.271996 -1.201792 5 7 0 -2.140684 1.987536 0.763380 6 7 0 1.556129 -1.067384 0.259995 7 7 0 -1.860564 2.698142 -0.350649 8 7 0 -3.738645 3.477047 0.627462 9 7 0 8.612606 0.929469 -1.748226 10 6 0 -1.495321 -0.215255 -0.099383 11 6 0 -0.873509 -1.581283 0.312915 12 6 0 -1.378722 0.798146 1.067648 13 6 0 -2.968804 -0.416794 -0.466558 14 6 0 -0.807182 -2.540629 -0.876531 15 6 0 0.490327 -1.405366 0.918849 16 6 0 -3.933752 -0.801419 0.465222 17 6 0 -3.412042 -0.205941 -1.773384 18 6 0 2.657276 -0.964918 1.078616 19 6 0 -5.273421 -0.971091 0.153409 20 6 0 -4.745943 -0.364690 -2.138284 21 6 0 -3.266604 2.453603 1.322636 22 6 0 2.415384 -1.234919 2.403307 23 6 0 -5.656208 -0.744959 -1.162082 24 6 0 3.943547 -0.572335 0.490968 25 6 0 -2.847546 3.579248 -0.386468 26 6 0 5.142693 -0.657695 1.215624 27 6 0 3.980196 -0.096961 -0.829130 28 6 0 6.345034 -0.270647 0.645447 29 6 0 5.176961 0.291245 -1.411369 30 6 0 6.366918 0.207326 -0.673813 31 6 0 7.603828 0.605425 -1.267228 32 1 0 -1.531607 -2.002113 1.079817 33 1 0 -0.328665 1.072011 1.193381 34 1 0 -1.756931 0.389504 2.003228 35 1 0 -0.138635 -2.145646 -1.642993 36 1 0 -1.799995 -2.678311 -1.312965 37 1 0 -0.432055 -3.515303 -0.553816 38 1 0 -0.976577 1.222367 -1.277356 39 1 0 -2.679258 0.085134 -2.517746 40 1 0 -5.989289 -1.266503 0.911697 41 1 0 -5.079924 -0.198978 -3.156788 42 1 0 -3.690415 2.029052 2.221574 43 1 0 3.099998 -1.210589 3.239784 44 1 0 -2.916009 4.321211 -1.169885 45 1 0 5.142823 -1.040896 2.230941 46 1 0 3.052988 -0.034331 -1.388584 47 1 0 7.268548 -0.341156 1.210943 48 1 0 5.197960 0.660789 -2.431585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.462665 0.000000 3 F 8.776944 4.685855 0.000000 4 O 4.545694 4.267839 6.301264 0.000000 5 N 5.004696 3.468158 6.045435 2.949249 0.000000 6 N 2.562528 5.333901 8.684867 3.052443 4.822070 7 N 5.877961 4.595415 6.336537 2.794881 1.350737 8 N 7.100782 4.635060 5.828081 4.739447 2.188743 9 N 9.344442 12.818896 15.671142 9.416281 11.093283 10 C 3.818195 2.888935 5.669924 1.409397 2.452170 11 C 2.839592 3.102968 6.373642 2.395996 3.813806 12 C 3.599379 2.922359 6.360828 2.409172 1.444926 13 C 5.002194 2.372141 4.138214 2.423364 2.824771 14 C 3.949632 4.101921 6.386165 2.831687 4.997180 15 C 1.749058 4.158035 7.835771 2.980934 4.296298 16 C 5.241017 1.353403 3.595086 3.738115 3.329002 17 C 6.236199 3.618316 3.615930 2.750110 3.586483 18 C 2.536628 6.258866 9.943948 4.294267 5.642409 19 C 6.561163 2.338266 2.347987 4.869253 4.351962 20 C 7.398274 4.115165 2.358498 4.139082 4.554118 21 C 5.888625 3.509296 5.721129 4.170280 1.340776 22 C 1.712270 6.020265 10.146925 5.037957 5.816470 23 C 7.511221 3.594928 1.342944 4.996177 4.851066 24 C 3.975396 7.626566 11.076118 5.074124 6.606438 25 C 7.023767 5.118736 6.174285 3.992563 2.086948 26 C 4.702413 8.731741 12.393101 6.450312 7.762045 27 C 4.966440 8.026855 10.978714 4.773872 6.659308 28 C 6.076811 9.999533 13.479242 7.365887 8.781840 29 C 6.285176 9.387745 12.184786 5.945473 7.820157 30 C 6.758904 10.296618 13.386951 7.151514 8.809879 31 C 8.183362 11.682562 14.632390 8.375509 10.049334 32 H 2.796408 2.356981 6.096070 3.311393 4.048259 33 H 3.253308 3.892082 7.411220 2.562631 2.075210 34 H 3.294008 2.304828 6.389694 3.357128 2.058688 35 H 4.398512 4.952363 6.924662 2.536083 5.184788 36 H 4.819687 3.905907 5.449642 3.128630 5.118340 37 H 3.888299 4.622274 7.083499 3.856710 5.910639 38 H 5.144555 4.569208 6.342571 0.976612 2.470876 39 H 6.428915 4.495481 4.501280 2.330634 3.830794 40 H 6.980072 2.576837 2.611879 5.842024 5.042076 41 H 8.350324 5.199546 2.601156 4.760698 5.365416 42 H 5.782668 3.084739 5.743294 4.833837 2.128314 43 H 2.449100 6.832610 11.110722 6.071425 6.620070 44 H 7.966183 6.118752 6.606818 4.585294 3.128048 45 H 4.435053 8.721456 12.652139 6.957527 8.023379 46 H 4.893389 7.390203 10.040067 3.834596 5.974373 47 H 6.780305 10.868256 14.482685 8.410214 9.703441 48 H 7.108950 9.853488 12.283228 6.100647 8.113185 6 7 8 9 10 6 N 0.000000 7 N 5.121120 0.000000 8 N 6.987240 2.256232 0.000000 9 N 7.603568 10.713016 12.833061 0.000000 10 C 3.188515 2.946934 4.381084 10.305303 0.000000 11 C 2.483955 4.441630 5.821910 10.026892 1.556494 12 C 3.570135 2.419447 3.597152 10.381379 1.550012 13 C 4.628841 3.308241 4.117224 11.729627 1.531857 14 C 3.007886 5.369440 6.860604 10.076400 2.546539 15 C 1.297788 4.896641 6.465838 8.862063 2.529024 16 C 5.500150 4.148576 4.285983 12.857155 2.570664 17 C 5.436860 3.586775 4.408529 12.078160 2.544835 18 C 1.375923 5.989298 7.800153 6.858986 4.381066 19 C 6.831061 5.036362 4.729291 14.143907 3.861247 20 C 6.779501 4.571869 4.839725 13.426758 3.840051 21 C 6.065090 2.199234 1.324207 12.364012 3.504623 22 C 2.315204 6.429383 7.951623 7.766941 4.753607 23 C 7.358266 5.188476 4.970398 14.378677 4.326997 24 C 2.449120 6.715061 8.685171 5.391615 5.482455 25 C 6.434397 1.323542 1.353720 11.841064 4.038463 26 C 3.734234 7.922150 9.814284 4.831542 6.781462 27 C 2.829137 6.492766 8.629930 4.832962 5.525198 28 C 4.870007 8.782810 10.757607 3.508822 7.875849 29 C 4.213045 7.512991 9.684740 3.510622 6.818885 30 C 5.063652 8.602329 10.700785 2.592098 7.894514 31 C 6.457969 9.736236 11.852753 1.163614 9.210423 32 H 3.328655 4.924109 5.924258 10.931472 2.141189 33 H 3.000112 2.715703 4.210988 9.413804 2.165497 34 H 4.017182 3.298680 3.918271 11.040483 2.203439 35 H 2.766991 5.300706 7.051930 9.276402 2.819529 36 H 4.041394 5.462231 6.738846 11.028499 2.762653 37 H 3.256911 6.378778 7.824443 10.148325 3.496764 38 H 3.744464 1.954003 4.042391 9.605204 1.929630 39 H 5.194483 3.492045 4.745493 11.349505 2.709321 40 H 7.576127 5.861596 5.258085 15.003761 4.724739 41 H 7.514369 5.160620 5.443596 13.810968 4.711409 42 H 6.400151 3.226820 2.154114 12.974310 3.904125 43 H 3.359044 7.264748 8.692824 7.736210 5.766947 44 H 7.147135 2.102252 2.149372 12.031099 4.872766 45 H 4.092640 8.348200 10.092741 5.635202 7.083576 46 H 2.454710 5.717229 7.906990 5.653990 4.730951 47 H 5.836389 9.747645 11.665222 3.489650 8.862178 48 H 4.847074 7.635697 9.856571 3.492703 7.141893 11 12 13 14 15 11 C 0.000000 12 C 2.546870 0.000000 13 C 2.520689 2.521553 0.000000 14 C 1.529551 3.905626 3.058000 0.000000 15 C 1.502715 2.893260 3.855154 2.489125 0.000000 16 C 3.161720 3.074037 1.395448 3.821073 4.488096 17 C 3.562072 3.635113 1.395964 3.611151 4.890320 18 C 3.665058 4.404293 5.860100 4.278777 2.217022 19 C 4.444885 4.374324 2.450074 4.844741 5.830548 20 C 4.741753 4.792532 2.440411 4.673390 6.152040 21 C 4.798619 2.523817 3.395450 5.985603 5.400853 22 C 3.912355 4.506948 6.155885 4.779868 2.436905 23 C 5.074374 5.064559 2.795280 5.178709 6.522754 24 C 4.924806 5.526060 6.980089 5.321058 3.577953 25 C 5.569294 3.465029 3.998684 6.469632 6.139351 26 C 6.153258 6.683579 8.287590 6.582063 4.721397 27 C 5.202492 5.754736 6.965798 5.375197 4.116617 28 C 7.344093 7.808776 9.381123 7.656593 5.969918 29 C 6.564122 7.027052 8.230885 6.641951 5.502085 30 C 7.523067 7.960949 9.358856 7.685054 6.298545 31 C 8.896279 9.283049 10.652068 8.988625 7.708703 32 H 1.094683 2.804456 2.640084 2.154551 2.114294 33 H 2.848165 1.092442 3.455758 4.191023 2.623645 34 H 2.742552 1.088733 2.866809 4.216718 3.073695 35 H 2.164283 4.189428 3.518918 1.091068 2.739825 36 H 2.169178 4.234447 2.682718 1.093211 3.441942 37 H 2.164841 4.704378 4.005429 1.093094 2.733380 38 H 3.224909 2.416760 2.704295 3.788073 3.725601 39 H 3.748375 3.880055 2.131465 3.618410 4.906939 40 H 5.160313 5.054149 3.427087 5.628090 6.481108 41 H 5.625259 5.704298 3.426604 5.379520 7.006704 42 H 4.961094 2.861922 3.705258 6.228425 5.565153 43 H 4.949013 5.367693 7.155238 5.829160 3.497864 44 H 6.419496 4.447672 4.790214 7.184570 6.982809 45 H 6.337751 6.875018 8.571143 6.878091 4.847694 46 H 4.550334 5.134799 6.103965 4.630836 3.710959 47 H 8.284773 8.723177 10.374155 8.626276 6.867469 48 H 7.030072 7.450923 8.468681 6.980616 6.136466 16 17 18 19 20 16 C 0.000000 17 C 2.374476 0.000000 18 C 6.621528 6.748820 0.000000 19 C 1.385904 2.786166 7.984485 0.000000 20 C 2.761998 1.391993 8.094218 2.428541 0.000000 21 C 3.431532 4.084074 6.843843 4.137987 4.702040 22 C 6.652490 7.243095 1.373397 8.015570 8.524549 23 C 2.370267 2.387575 8.612963 1.388589 1.387861 24 C 7.880672 7.704948 1.467633 9.231764 9.080932 25 C 4.592980 4.070608 7.286905 5.184778 4.714596 26 C 9.108546 9.073133 2.508077 10.474824 10.446036 27 C 8.049980 7.453098 2.478500 9.346599 8.827857 28 C 10.294058 10.052634 3.777460 11.649945 11.435373 29 C 9.365927 8.610994 3.758561 10.642016 9.971092 30 C 10.412434 9.849259 4.266920 11.729043 11.223527 31 C 11.751440 11.057301 5.695379 13.050945 12.418402 32 H 2.754940 3.860444 4.315382 3.990289 4.834178 33 H 4.127542 4.465654 3.616365 5.450359 5.716331 34 H 2.919299 4.166143 4.708990 4.199852 5.162860 35 H 4.544715 3.807185 4.076566 5.565310 4.964314 36 H 3.352252 2.987188 5.340660 4.138784 3.835701 37 H 4.545931 4.617309 4.325883 5.514708 5.571941 38 H 3.984617 2.866635 4.851774 5.032019 4.179482 39 H 3.355269 1.084329 6.520355 3.870447 2.148841 40 H 2.154269 3.869969 8.653433 1.083853 3.414903 41 H 3.846506 2.166953 8.853789 3.404556 1.084599 42 H 3.339992 4.586107 7.110794 3.972918 5.084535 43 H 7.572269 8.279362 2.219685 8.927330 9.549761 44 H 5.472724 4.594057 8.003775 5.942807 5.122901 45 H 9.249828 9.482483 2.740724 10.621636 10.832131 46 H 7.269083 6.478745 2.666395 8.519645 7.841844 47 H 11.236524 11.090513 4.655149 12.602229 12.472604 48 H 9.691116 8.678513 4.628122 10.908485 10.000942 21 22 23 24 25 21 C 0.000000 22 C 6.859885 0.000000 23 C 4.702641 8.837571 0.000000 24 C 7.863476 2.536010 9.742571 0.000000 25 C 2.088952 7.658817 5.214301 8.007776 0.000000 26 C 8.967045 3.030180 11.057910 1.403696 9.184895 27 C 7.978194 3.767259 9.663904 1.403561 7.767143 28 C 10.013176 4.411580 12.145861 2.425287 10.019484 29 C 9.134788 4.950478 10.885468 2.426100 8.732359 30 C 10.091398 5.211848 12.070660 2.799520 9.816250 31 C 11.326493 6.616619 13.329034 4.228005 10.901861 32 H 4.787753 4.233078 4.859926 5.689317 5.918892 33 H 3.249152 3.783603 6.101828 4.631313 3.889334 34 H 2.646285 4.495222 5.148841 5.975577 4.132137 35 H 6.303351 4.870829 5.712865 4.867577 6.456893 36 H 5.952636 5.802024 4.316363 6.377899 6.411926 37 H 6.869030 4.696023 5.944457 5.375735 7.496349 38 H 3.676971 5.575924 5.077658 5.527707 3.138326 39 H 4.550071 7.205184 3.374775 7.303847 4.096278 40 H 4.628291 8.536066 2.164143 9.965948 5.919214 41 H 5.512672 9.389754 2.146870 9.740049 5.189718 42 H 1.080717 6.925843 4.796729 8.248612 3.148876 43 H 7.591797 1.081195 9.811442 2.945324 8.453728 44 H 3.134252 8.488935 5.759759 8.588291 1.081174 45 H 9.151776 2.739759 11.323394 2.164560 9.593881 46 H 7.312850 4.028200 8.741076 2.148316 6.991315 47 H 10.900118 5.076785 13.147001 3.409902 10.966159 48 H 9.431712 5.891742 11.018201 3.411079 8.799436 26 27 28 29 30 26 C 0.000000 27 C 2.418024 0.000000 28 C 1.385832 2.792312 0.000000 29 C 2.793341 1.386345 2.431174 0.000000 30 C 2.411838 2.411049 1.403347 1.402508 0.000000 31 C 3.717151 3.716986 2.451610 2.451361 1.428485 32 H 6.809712 6.136258 8.076393 7.514678 8.387106 33 H 5.738304 4.901360 6.829438 6.140540 7.004636 34 H 7.022945 6.416660 8.241432 7.729682 8.555504 35 H 6.186930 4.671643 7.126748 5.852148 6.985557 36 H 7.660128 6.348864 8.716290 7.583262 8.685269 37 H 6.509581 5.588274 7.608873 6.832734 7.752315 38 H 6.869865 5.148896 7.715714 6.225028 7.437842 39 H 8.699009 6.872620 9.569233 7.936418 9.233002 40 H 11.152759 10.187686 12.377324 11.511227 12.544396 41 H 11.127907 9.354901 12.041254 10.415877 11.720087 42 H 9.287321 8.524376 10.415518 9.739024 10.623177 43 H 2.928398 4.309406 4.259616 5.310603 5.291454 44 H 9.768461 8.197194 10.495118 9.044064 10.165770 45 H 1.085224 3.406868 2.133632 3.878426 3.390289 46 H 3.396667 1.084723 3.876944 2.148901 3.398739 47 H 2.149297 3.877472 1.085189 3.413383 2.160109 48 H 3.878607 2.150581 3.413426 1.085286 2.159133 31 32 33 34 35 31 C 0.000000 32 H 9.785911 0.000000 33 H 8.318458 3.303060 0.000000 34 H 9.917979 2.573575 1.778092 0.000000 35 H 8.225285 3.061808 4.293535 4.726605 0.000000 36 H 9.960768 2.500936 4.744628 4.517796 1.775604 37 H 9.058960 2.483448 4.909871 4.851936 1.774362 38 H 8.602562 4.032567 2.558698 3.473448 3.489893 39 H 10.371903 4.314645 4.502407 4.624125 3.492327 40 H 13.893332 4.521097 6.131122 4.674041 6.444338 41 H 12.848933 5.812975 6.566113 6.165579 5.522449 42 H 11.906233 4.713210 3.643415 2.544436 6.706573 43 H 6.625372 5.171434 4.599322 5.261095 5.933345 44 H 11.157218 6.852894 4.778773 5.183669 7.053927 45 H 4.583023 6.840837 5.956349 7.050141 6.642412 46 H 4.597190 5.566300 4.396148 5.900792 3.835210 47 H 2.673903 8.956489 7.727548 9.089601 8.140484 48 H 2.673386 8.044133 6.622165 8.252980 6.080888 36 37 38 39 40 36 H 0.000000 37 H 1.774296 0.000000 38 H 3.986800 4.823435 0.000000 39 H 3.140259 4.676547 2.393949 0.000000 40 H 4.948991 6.171522 6.009469 4.954221 0.000000 41 H 4.506075 6.275043 4.731801 2.500458 4.303386 42 H 6.182711 7.004254 4.500907 5.221341 4.226261 43 H 6.847749 5.672609 6.553037 8.260015 9.382870 44 H 7.089376 8.243816 3.657291 4.451643 6.708247 45 H 7.965119 6.704985 7.407939 9.219703 11.212280 46 H 5.527006 4.995951 4.222447 5.843623 9.411287 47 H 9.699014 8.514039 8.753189 10.632201 13.293459 48 H 7.834046 7.256916 6.306547 7.898695 11.834126 41 42 43 44 45 41 H 0.000000 42 H 5.985118 0.000000 43 H 10.433150 7.592215 0.000000 44 H 5.390957 4.166016 9.286459 0.000000 45 H 11.586242 9.351511 2.284665 10.259755 0.000000 46 H 8.324537 7.922391 4.775729 7.392395 4.299017 47 H 13.098933 11.257803 4.716876 11.451253 2.459418 48 H 10.339247 10.125574 6.329923 8.990388 4.963660 46 47 48 46 H 0.000000 47 H 4.962119 0.000000 48 H 2.484340 4.308043 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866351 0.0628195 0.0601821 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3623599028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3080611722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000732 -0.000055 -0.002691 Rot= 1.000000 -0.000069 0.000090 -0.000021 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41336832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3624 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2921 1147. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26297641 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000037201 0.000001841 -0.000048711 2 9 0.000154606 0.000139551 0.000048371 3 9 0.000093695 0.000031206 0.000043100 4 8 -0.000072003 0.000381898 0.000057993 5 7 0.000018882 -0.000112362 0.000095099 6 7 -0.000032826 -0.000180405 0.000192271 7 7 -0.000148383 -0.000035407 0.000006812 8 7 0.000424243 -0.000318209 -0.000086085 9 7 -0.000164874 -0.000018020 -0.000030042 10 6 0.000032919 -0.000050660 0.000075021 11 6 0.000025884 0.000113569 -0.000166560 12 6 -0.000196940 0.000025394 -0.000019784 13 6 -0.000053932 0.000006771 -0.000010466 14 6 -0.000009201 -0.000104904 -0.000090248 15 6 -0.000012450 0.000139449 0.000019424 16 6 0.000006522 0.000013945 0.000016852 17 6 -0.000024707 0.000057827 0.000003175 18 6 -0.000078753 0.000087770 0.000026018 19 6 0.000077577 0.000020544 0.000012774 20 6 0.000000777 -0.000031712 0.000048618 21 6 -0.000091513 -0.000143410 0.000307369 22 6 0.000118203 -0.000011337 0.000001694 23 6 -0.000133179 -0.000034760 -0.000118018 24 6 0.000100075 -0.000059254 0.000024613 25 6 0.000042649 0.000383777 -0.000383148 26 6 0.000023818 0.000059816 -0.000079905 27 6 0.000007040 0.000048014 -0.000128510 28 6 -0.000127542 -0.000041515 0.000032065 29 6 -0.000019659 -0.000062335 0.000153489 30 6 -0.000052059 0.000049726 -0.000171752 31 6 0.000255110 0.000011802 0.000102021 32 1 0.000007899 -0.000049174 0.000019244 33 1 0.000026436 -0.000041324 0.000037241 34 1 -0.000133085 -0.000112919 0.000044651 35 1 -0.000001243 0.000020281 0.000041288 36 1 0.000018557 -0.000023453 -0.000001429 37 1 0.000011658 -0.000004020 -0.000024981 38 1 -0.000078844 -0.000157273 -0.000095343 39 1 0.000020350 -0.000006425 0.000028066 40 1 -0.000003501 -0.000004393 -0.000003899 41 1 -0.000013791 0.000002518 0.000003359 42 1 -0.000027965 -0.000029283 0.000038188 43 1 0.000034200 -0.000004570 -0.000013997 44 1 0.000003844 0.000041139 -0.000040942 45 1 -0.000010850 -0.000013381 0.000044060 46 1 -0.000020037 -0.000010181 0.000023779 47 1 0.000029375 0.000007522 -0.000005844 48 1 0.000010221 0.000016325 -0.000026992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424243 RMS 0.000104578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459788 RMS 0.000095027 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.48D-06 DEPred=-1.76D-05 R= 3.68D-01 Trust test= 3.68D-01 RLast= 5.59D-02 DXMaxT set to 3.02D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00246 0.00377 0.00535 0.00678 0.00748 Eigenvalues --- 0.01004 0.01186 0.01280 0.01466 0.01679 Eigenvalues --- 0.01695 0.01720 0.01770 0.01800 0.01896 Eigenvalues --- 0.01983 0.02055 0.02063 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02181 0.02190 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02349 0.02395 0.02485 Eigenvalues --- 0.02510 0.02564 0.02632 0.03914 0.04806 Eigenvalues --- 0.04924 0.05458 0.05506 0.05633 0.05676 Eigenvalues --- 0.05936 0.06410 0.07386 0.09131 0.12592 Eigenvalues --- 0.14670 0.15670 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16010 0.16036 0.16822 Eigenvalues --- 0.17091 0.18438 0.20008 0.21905 0.22316 Eigenvalues --- 0.22505 0.22575 0.22703 0.23413 0.23654 Eigenvalues --- 0.24047 0.24177 0.24617 0.24747 0.24884 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25329 Eigenvalues --- 0.26390 0.27555 0.28155 0.29200 0.29270 Eigenvalues --- 0.29736 0.32091 0.32902 0.34018 0.34309 Eigenvalues --- 0.34440 0.34454 0.34501 0.34809 0.35258 Eigenvalues --- 0.35285 0.35345 0.35351 0.35428 0.35446 Eigenvalues --- 0.35543 0.35697 0.35873 0.35882 0.35984 Eigenvalues --- 0.36896 0.39415 0.40860 0.41512 0.42264 Eigenvalues --- 0.42768 0.43059 0.43761 0.44970 0.45422 Eigenvalues --- 0.46383 0.46621 0.47025 0.47389 0.47529 Eigenvalues --- 0.47723 0.47900 0.48054 0.49012 0.51960 Eigenvalues --- 0.52572 0.52753 0.55007 0.56211 0.59912 Eigenvalues --- 0.61328 0.65087 1.25727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.29307962D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74842 -0.02548 -0.14070 0.16956 0.24820 Iteration 1 RMS(Cart)= 0.00777430 RMS(Int)= 0.00001136 Iteration 2 RMS(Cart)= 0.00002405 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30524 0.00001 0.00186 -0.00184 0.00002 3.30526 R2 3.23572 0.00011 0.00166 -0.00159 0.00008 3.23580 R3 2.55756 0.00006 0.00180 -0.00177 0.00003 2.55759 R4 2.53780 -0.00010 -0.00216 0.00211 -0.00005 2.53775 R5 2.66337 0.00003 -0.00233 0.00235 0.00002 2.66339 R6 1.84553 -0.00013 -0.00020 0.00016 -0.00004 1.84549 R7 2.55252 0.00023 -0.00034 0.00046 0.00012 2.55264 R8 2.73051 -0.00027 -0.00125 0.00112 -0.00014 2.73038 R9 2.53370 -0.00014 0.00142 -0.00148 -0.00006 2.53364 R10 2.45246 -0.00014 -0.00179 0.00174 -0.00005 2.45241 R11 2.60012 -0.00004 -0.00082 0.00082 -0.00000 2.60011 R12 2.50113 -0.00010 0.00030 -0.00034 -0.00004 2.50109 R13 2.50239 0.00007 -0.00212 0.00216 0.00004 2.50243 R14 2.55816 0.00006 -0.00076 0.00078 0.00003 2.55819 R15 2.19891 -0.00014 -0.00047 0.00045 -0.00002 2.19889 R16 2.94135 0.00003 0.00038 -0.00030 0.00008 2.94142 R17 2.92910 -0.00025 -0.00025 0.00006 -0.00019 2.92891 R18 2.89479 -0.00016 -0.00022 0.00009 -0.00013 2.89467 R19 2.89043 0.00013 -0.00003 0.00013 0.00010 2.89053 R20 2.83972 0.00008 -0.00050 0.00057 0.00006 2.83978 R21 2.06865 0.00003 0.00082 -0.00081 0.00001 2.06866 R22 2.06442 0.00002 0.00022 -0.00021 0.00001 2.06442 R23 2.05741 0.00013 0.00015 -0.00006 0.00008 2.05749 R24 2.63702 -0.00020 -0.00069 0.00058 -0.00011 2.63690 R25 2.63799 -0.00005 -0.00025 0.00024 -0.00001 2.63798 R26 2.06182 -0.00002 -0.00020 0.00018 -0.00002 2.06180 R27 2.06587 -0.00001 0.00009 -0.00010 -0.00001 2.06586 R28 2.06565 0.00000 0.00006 -0.00006 -0.00000 2.06565 R29 2.61898 -0.00004 -0.00033 0.00031 -0.00003 2.61895 R30 2.63049 0.00002 -0.00042 0.00043 0.00001 2.63050 R31 2.04909 -0.00001 0.00017 -0.00018 -0.00001 2.04908 R32 2.59534 -0.00005 -0.00020 0.00017 -0.00003 2.59532 R33 2.77342 0.00004 0.00003 -0.00000 0.00003 2.77345 R34 2.62405 0.00007 0.00032 -0.00027 0.00004 2.62410 R35 2.04819 -0.00000 -0.00007 0.00007 0.00000 2.04819 R36 2.62268 0.00001 0.00018 -0.00016 0.00002 2.62269 R37 2.04960 0.00000 -0.00002 0.00003 0.00001 2.04960 R38 2.04226 0.00005 0.00013 -0.00009 0.00003 2.04229 R39 2.04316 0.00001 -0.00013 0.00014 0.00001 2.04317 R40 2.65260 -0.00006 -0.00093 0.00090 -0.00003 2.65258 R41 2.65235 0.00005 -0.00050 0.00054 0.00004 2.65239 R42 2.04312 0.00006 -0.00010 0.00014 0.00004 2.04316 R43 2.61884 -0.00007 -0.00004 0.00000 -0.00004 2.61881 R44 2.05078 0.00005 0.00044 -0.00041 0.00003 2.05081 R45 2.61981 -0.00003 0.00001 -0.00004 -0.00002 2.61979 R46 2.04983 0.00000 0.00028 -0.00028 -0.00000 2.04983 R47 2.65194 0.00002 -0.00057 0.00059 0.00002 2.65196 R48 2.05071 0.00002 0.00014 -0.00012 0.00002 2.05073 R49 2.65036 -0.00003 -0.00049 0.00048 -0.00001 2.65035 R50 2.05089 0.00003 0.00014 -0.00012 0.00002 2.05091 R51 2.69945 0.00004 0.00078 -0.00077 0.00002 2.69946 A1 1.56202 0.00005 -0.00105 0.00111 0.00006 1.56208 A2 1.85932 0.00003 0.00099 -0.00087 0.00012 1.85945 A3 2.09135 -0.00027 -0.00078 0.00060 -0.00018 2.09117 A4 1.91271 0.00008 -0.00057 0.00062 0.00005 1.91276 A5 2.26677 0.00019 0.00122 -0.00108 0.00014 2.26691 A6 1.95475 0.00014 0.00121 -0.00109 0.00012 1.95486 A7 1.79046 0.00019 -0.00048 0.00073 0.00025 1.79070 A8 1.78944 0.00046 -0.00008 0.00056 0.00048 1.78992 A9 1.87919 0.00004 0.00026 0.00002 0.00028 1.87947 A10 1.90064 0.00005 -0.00047 0.00061 0.00014 1.90079 A11 1.93540 0.00002 0.00000 0.00017 0.00017 1.93557 A12 1.92230 -0.00004 0.00029 -0.00040 -0.00011 1.92219 A13 1.90954 0.00011 -0.00198 0.00207 0.00008 1.90962 A14 1.91648 -0.00017 0.00186 -0.00242 -0.00055 1.91593 A15 1.94099 0.00008 -0.00120 0.00134 0.00014 1.94112 A16 1.94620 -0.00006 -0.00091 0.00090 -0.00000 1.94619 A17 1.85750 -0.00000 -0.00022 0.00021 -0.00001 1.85749 A18 1.92584 0.00001 -0.00037 0.00042 0.00005 1.92590 A19 1.90683 -0.00001 0.00208 -0.00210 -0.00002 1.90681 A20 1.88403 -0.00002 0.00077 -0.00094 -0.00017 1.88385 A21 1.91767 -0.00028 0.00058 -0.00085 -0.00027 1.91740 A22 1.90155 -0.00000 0.00020 -0.00036 -0.00016 1.90139 A23 1.88255 0.00022 0.00111 -0.00076 0.00035 1.88289 A24 1.89955 0.00008 -0.00234 0.00233 -0.00001 1.89954 A25 1.95571 -0.00000 0.00001 -0.00005 -0.00004 1.95567 A26 1.90614 -0.00001 0.00048 -0.00036 0.00012 1.90627 A27 2.14285 -0.00046 0.00140 -0.00184 -0.00044 2.14241 A28 2.10590 0.00034 -0.00132 0.00165 0.00034 2.10623 A29 2.03439 0.00012 -0.00005 0.00015 0.00010 2.03449 A30 1.92389 -0.00007 -0.00284 0.00273 -0.00011 1.92378 A31 1.92843 0.00004 0.00016 -0.00009 0.00007 1.92850 A32 1.92256 0.00003 0.00065 -0.00062 0.00004 1.92260 A33 1.89823 0.00002 0.00085 -0.00082 0.00003 1.89826 A34 1.89643 0.00000 0.00050 -0.00052 -0.00002 1.89641 A35 1.89360 -0.00002 0.00073 -0.00074 -0.00001 1.89359 A36 1.98404 -0.00010 -0.00004 -0.00007 -0.00011 1.98393 A37 2.12042 0.00010 0.00081 -0.00071 0.00010 2.12053 A38 2.17867 -0.00000 -0.00082 0.00082 0.00001 2.17868 A39 2.08205 -0.00021 0.00003 -0.00023 -0.00020 2.08185 A40 2.04562 0.00022 -0.00013 0.00034 0.00021 2.04583 A41 2.15549 -0.00001 0.00011 -0.00012 -0.00001 2.15547 A42 2.13228 -0.00008 -0.00016 0.00008 -0.00008 2.13220 A43 2.05851 0.00000 -0.00253 0.00252 -0.00001 2.05850 A44 2.09238 0.00007 0.00269 -0.00260 0.00009 2.09247 A45 2.00233 -0.00001 -0.00050 0.00049 -0.00001 2.00232 A46 2.07498 -0.00001 -0.00133 0.00133 0.00001 2.07499 A47 2.20577 0.00002 0.00182 -0.00181 0.00001 2.20578 A48 2.04843 -0.00001 0.00055 -0.00057 -0.00002 2.04841 A49 2.11112 0.00001 0.00046 -0.00044 0.00002 2.11113 A50 2.12364 0.00000 -0.00101 0.00101 -0.00000 2.12363 A51 2.06618 0.00000 0.00078 -0.00076 0.00002 2.06619 A52 2.12213 0.00001 0.00074 -0.00073 0.00001 2.12214 A53 2.09488 -0.00001 -0.00152 0.00149 -0.00003 2.09485 A54 1.92733 -0.00032 0.00052 -0.00084 -0.00032 1.92701 A55 2.14089 0.00016 -0.00030 0.00044 0.00015 2.14104 A56 2.21492 0.00016 -0.00020 0.00037 0.00017 2.21509 A57 1.92162 -0.00008 0.00038 -0.00044 -0.00006 1.92156 A58 2.10878 0.00007 0.00087 -0.00079 0.00008 2.10887 A59 2.25270 0.00001 -0.00126 0.00123 -0.00002 2.25268 A60 2.06875 -0.00000 0.00044 -0.00045 -0.00001 2.06874 A61 2.08483 0.00002 0.00079 -0.00078 0.00001 2.08484 A62 2.12960 -0.00002 -0.00123 0.00123 -0.00001 2.12960 A63 2.12438 -0.00001 0.00112 -0.00115 -0.00003 2.12435 A64 2.08298 -0.00001 -0.00136 0.00136 0.00001 2.08298 A65 2.07583 0.00001 0.00023 -0.00021 0.00002 2.07585 A66 2.00462 -0.00041 0.00061 -0.00107 -0.00046 2.00416 A67 2.12197 0.00020 -0.00002 0.00024 0.00022 2.12218 A68 2.15657 0.00021 -0.00059 0.00084 0.00025 2.15682 A69 2.10805 -0.00000 -0.00003 0.00002 -0.00001 2.10804 A70 2.09968 -0.00001 -0.00075 0.00074 -0.00001 2.09967 A71 2.07538 0.00001 0.00077 -0.00075 0.00002 2.07540 A72 2.10876 -0.00004 -0.00093 0.00090 -0.00004 2.10872 A73 2.07410 -0.00002 -0.00167 0.00165 -0.00003 2.07408 A74 2.10032 0.00005 0.00261 -0.00255 0.00006 2.10038 A75 2.08913 0.00003 0.00069 -0.00067 0.00002 2.08915 A76 2.10110 0.00000 0.00115 -0.00114 0.00001 2.10111 A77 2.09294 -0.00004 -0.00184 0.00181 -0.00003 2.09291 A78 2.08841 0.00004 0.00146 -0.00143 0.00003 2.08844 A79 2.10233 -0.00001 0.00034 -0.00035 -0.00000 2.10232 A80 2.09245 -0.00003 -0.00181 0.00178 -0.00003 2.09242 A81 2.09615 -0.00004 -0.00143 0.00141 -0.00003 2.09613 A82 2.09318 -0.00002 0.00022 -0.00024 -0.00002 2.09316 A83 2.09385 0.00007 0.00121 -0.00116 0.00005 2.09390 A84 3.13931 0.00021 0.00074 0.00163 0.00237 3.14168 A85 3.14115 0.00001 -0.00019 0.00030 0.00010 3.14126 D1 0.00461 0.00002 -0.00021 0.00042 0.00021 0.00481 D2 -3.12663 -0.00000 0.00374 -0.00384 -0.00010 -3.12673 D3 -0.00437 -0.00000 0.00030 -0.00029 0.00001 -0.00436 D4 3.12533 0.00000 -0.00026 0.00028 0.00002 3.12535 D5 -2.84976 -0.00003 0.00382 -0.00472 -0.00091 -2.85067 D6 -0.76572 -0.00003 0.00406 -0.00485 -0.00080 -0.76652 D7 1.34494 -0.00020 0.00607 -0.00735 -0.00128 1.34365 D8 3.00276 0.00005 -0.00029 0.00044 0.00015 3.00291 D9 0.01321 0.00003 0.00041 -0.00029 0.00012 0.01334 D10 -1.01496 0.00002 -0.00190 0.00208 0.00019 -1.01477 D11 1.06462 -0.00005 -0.00428 0.00420 -0.00008 1.06454 D12 3.13178 0.00006 -0.00297 0.00314 0.00018 3.13195 D13 1.93961 0.00002 -0.00300 0.00321 0.00021 1.93982 D14 -2.26400 -0.00005 -0.00539 0.00533 -0.00006 -2.26406 D15 -0.19684 0.00006 -0.00407 0.00426 0.00019 -0.19664 D16 -0.02066 -0.00001 -0.00033 0.00029 -0.00003 -0.02069 D17 3.13006 -0.00002 -0.00275 0.00268 -0.00008 3.12999 D18 -2.99019 0.00002 0.00073 -0.00076 -0.00003 -2.99022 D19 0.16054 0.00001 -0.00170 0.00163 -0.00007 0.16046 D20 -0.00343 -0.00003 0.00005 -0.00042 -0.00037 -0.00379 D21 3.12741 -0.00001 -0.00404 0.00399 -0.00005 3.12736 D22 -0.00007 0.00003 0.00019 0.00019 0.00038 0.00031 D23 -3.12745 0.00001 0.00077 -0.00064 0.00014 -3.12731 D24 -0.00188 -0.00003 -0.00042 0.00024 -0.00017 -0.00205 D25 3.13227 -0.00001 -0.00074 0.00071 -0.00003 3.13224 D26 0.01800 0.00000 0.00007 -0.00013 -0.00006 0.01794 D27 -3.13321 0.00001 0.00262 -0.00264 -0.00002 -3.13322 D28 -0.00996 0.00002 0.00023 -0.00007 0.00015 -0.00981 D29 3.13924 -0.00000 0.00056 -0.00055 0.00001 3.13925 D30 -0.94025 0.00002 0.00794 -0.00589 0.00205 -0.93820 D31 1.21741 0.00004 0.00592 -0.00371 0.00221 1.21962 D32 -3.01532 -0.00001 0.00623 -0.00423 0.00200 -3.01332 D33 -3.01045 -0.00005 0.00817 -0.00641 0.00177 -3.00868 D34 -0.85279 -0.00002 0.00616 -0.00423 0.00194 -0.85086 D35 1.19767 -0.00007 0.00647 -0.00474 0.00172 1.19939 D36 1.16459 0.00012 0.00695 -0.00448 0.00246 1.16706 D37 -2.96094 0.00015 0.00493 -0.00230 0.00263 -2.95831 D38 -0.91048 0.00010 0.00524 -0.00282 0.00242 -0.90806 D39 1.24347 -0.00021 -0.00491 -0.00397 -0.00888 1.23459 D40 -0.83733 -0.00009 -0.00409 -0.00444 -0.00853 -0.84586 D41 -2.94723 -0.00012 -0.00312 -0.00553 -0.00865 -2.95588 D42 -2.98272 -0.00016 -0.00470 -0.00382 -0.00852 -2.99124 D43 1.21967 -0.00004 -0.00388 -0.00429 -0.00816 1.21150 D44 -0.89023 -0.00007 -0.00291 -0.00538 -0.00829 -0.89852 D45 -0.87874 -0.00016 -0.00579 -0.00305 -0.00884 -0.88758 D46 -2.95955 -0.00003 -0.00496 -0.00352 -0.00848 -2.96803 D47 1.21374 -0.00007 -0.00399 -0.00461 -0.00860 1.20514 D48 -3.06085 0.00016 -0.00375 0.00994 0.00619 -3.05467 D49 0.06983 0.00012 -0.00007 0.00558 0.00551 0.07534 D50 1.15210 0.00003 -0.00283 0.00852 0.00568 1.15778 D51 -2.00041 -0.00001 0.00085 0.00416 0.00501 -1.99539 D52 -0.95958 0.00012 -0.00311 0.00922 0.00611 -0.95347 D53 2.17110 0.00008 0.00057 0.00487 0.00544 2.17654 D54 1.11618 -0.00001 0.00079 -0.00090 -0.00011 1.11608 D55 -0.98242 -0.00001 0.00147 -0.00158 -0.00011 -0.98253 D56 -3.07440 -0.00003 0.00004 -0.00021 -0.00017 -3.07457 D57 -1.05303 -0.00000 0.00308 -0.00332 -0.00024 -1.05327 D58 3.13156 -0.00000 0.00376 -0.00400 -0.00025 3.13131 D59 1.03958 -0.00002 0.00232 -0.00263 -0.00030 1.03927 D60 -3.12174 0.00002 0.00109 -0.00114 -0.00005 -3.12179 D61 1.06284 0.00002 0.00176 -0.00182 -0.00006 1.06279 D62 -1.02914 0.00000 0.00033 -0.00045 -0.00012 -1.02925 D63 1.88493 -0.00006 0.00162 -0.00228 -0.00066 1.88427 D64 -1.24511 -0.00008 0.00602 -0.00702 -0.00100 -1.24611 D65 -2.23204 0.00001 -0.00084 0.00039 -0.00045 -2.23249 D66 0.92110 -0.00001 0.00356 -0.00435 -0.00079 0.92031 D67 -0.14944 -0.00001 0.00193 -0.00248 -0.00055 -0.14999 D68 3.00370 -0.00003 0.00633 -0.00722 -0.00089 3.00282 D69 -0.00713 0.00006 0.00133 -0.00087 0.00046 -0.00667 D70 3.12637 -0.00000 0.00253 -0.00271 -0.00018 3.12618 D71 -3.13823 0.00009 -0.00221 0.00331 0.00110 -3.13712 D72 -0.00473 0.00003 -0.00101 0.00147 0.00046 -0.00427 D73 -3.12832 -0.00000 -0.00268 0.00274 0.00006 -3.12826 D74 0.01951 0.00002 -0.00303 0.00336 0.00033 0.01984 D75 0.00302 -0.00004 0.00079 -0.00137 -0.00058 0.00244 D76 -3.13234 -0.00002 0.00044 -0.00074 -0.00030 -3.13264 D77 3.13652 -0.00006 0.00163 -0.00233 -0.00070 3.13582 D78 -0.00263 -0.00005 0.00140 -0.00195 -0.00055 -0.00318 D79 0.00287 -0.00000 0.00045 -0.00052 -0.00007 0.00280 D80 -3.13628 0.00001 0.00023 -0.00014 0.00008 -3.13620 D81 0.00038 0.00002 -0.00004 0.00035 0.00030 0.00068 D82 -3.14088 0.00001 -0.00067 0.00085 0.00018 -3.14070 D83 3.13562 -0.00000 0.00029 -0.00027 0.00002 3.13564 D84 -0.00564 -0.00001 -0.00034 0.00024 -0.00010 -0.00574 D85 0.00352 -0.00002 -0.00034 0.00012 -0.00022 0.00330 D86 -3.12492 -0.00002 0.00026 -0.00048 -0.00022 -3.12514 D87 3.12965 0.00000 -0.00101 0.00105 0.00005 3.12970 D88 0.00122 0.00000 -0.00041 0.00045 0.00004 0.00126 D89 -2.95823 -0.00001 0.00128 -0.00152 -0.00024 -2.95847 D90 0.18481 -0.00000 0.00200 -0.00208 -0.00008 0.18473 D91 0.19940 -0.00004 0.00196 -0.00247 -0.00051 0.19889 D92 -2.94075 -0.00002 0.00268 -0.00303 -0.00035 -2.94110 D93 -3.14112 0.00001 -0.00019 0.00033 0.00013 -3.14098 D94 0.00086 -0.00002 0.00037 -0.00060 -0.00023 0.00062 D95 -0.00198 -0.00000 0.00004 -0.00006 -0.00002 -0.00200 D96 3.13999 -0.00003 0.00060 -0.00098 -0.00039 3.13960 D97 3.13956 -0.00002 0.00000 -0.00025 -0.00025 3.13931 D98 -0.00241 0.00001 -0.00056 0.00068 0.00012 -0.00229 D99 -0.00236 -0.00001 0.00062 -0.00075 -0.00013 -0.00248 D100 3.13885 0.00002 0.00006 0.00018 0.00024 3.13909 D101 -3.13165 0.00001 0.00112 -0.00102 0.00009 -3.13155 D102 0.02302 0.00000 0.00194 -0.00188 0.00006 0.02308 D103 0.00851 -0.00001 0.00039 -0.00046 -0.00007 0.00844 D104 -3.12001 -0.00001 0.00121 -0.00132 -0.00010 -3.12012 D105 3.13351 -0.00001 -0.00127 0.00118 -0.00010 3.13342 D106 -0.00442 -0.00001 -0.00157 0.00149 -0.00009 -0.00450 D107 -0.00668 0.00001 -0.00057 0.00063 0.00006 -0.00661 D108 3.13858 0.00001 -0.00088 0.00095 0.00007 3.13865 D109 -0.00467 0.00000 0.00013 -0.00009 0.00004 -0.00464 D110 -3.13954 -0.00000 0.00021 -0.00023 -0.00002 -3.13955 D111 3.12402 0.00001 -0.00069 0.00076 0.00007 3.12409 D112 -0.01084 0.00000 -0.00061 0.00063 0.00001 -0.01082 D113 0.00105 -0.00000 0.00022 -0.00024 -0.00002 0.00102 D114 -3.13834 0.00000 0.00010 -0.00008 0.00002 -3.13832 D115 3.13892 -0.00000 0.00052 -0.00055 -0.00003 3.13889 D116 -0.00046 0.00000 0.00040 -0.00039 0.00001 -0.00046 D117 -0.00109 -0.00000 -0.00048 0.00048 0.00000 -0.00109 D118 -3.13968 -0.00000 -0.00042 0.00037 -0.00005 -3.13973 D119 3.13380 0.00000 -0.00055 0.00061 0.00006 3.13386 D120 -0.00479 0.00000 -0.00049 0.00049 0.00000 -0.00478 D121 0.00289 -0.00000 0.00031 -0.00032 -0.00001 0.00289 D122 3.14148 0.00000 0.00024 -0.00020 0.00005 3.14153 D123 -3.14089 -0.00000 0.00043 -0.00048 -0.00005 -3.14094 D124 -0.00230 -0.00000 0.00037 -0.00036 0.00000 -0.00230 Item Value Threshold Converged? Maximum Force 0.000460 0.000002 NO RMS Force 0.000095 0.000001 NO Maximum Displacement 0.054220 0.000006 NO RMS Displacement 0.007777 0.000004 NO Predicted change in Energy=-8.999050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763817 -1.639510 2.627643 2 9 0 -3.565186 -1.009785 1.754181 3 9 0 -6.953741 -0.905046 -1.480827 4 8 0 -0.769262 0.271842 -1.203025 5 7 0 -2.134258 1.987022 0.761949 6 7 0 1.554899 -1.068383 0.258245 7 7 0 -1.845144 2.696937 -0.350298 8 7 0 -3.722679 3.485785 0.620085 9 7 0 8.609229 0.939770 -1.744779 10 6 0 -1.497673 -0.218077 -0.100383 11 6 0 -0.874350 -1.584420 0.308734 12 6 0 -1.380374 0.793130 1.068348 13 6 0 -2.971648 -0.419744 -0.465230 14 6 0 -0.806339 -2.540881 -0.883002 15 6 0 0.488983 -1.408351 0.915839 16 6 0 -3.935500 -0.799846 0.469448 17 6 0 -3.416632 -0.212972 -1.772110 18 6 0 2.655509 -0.966249 1.077624 19 6 0 -5.275776 -0.969490 0.160296 20 6 0 -4.751202 -0.372032 -2.134436 21 6 0 -3.259888 2.459064 1.316685 22 6 0 2.413230 -1.239037 2.401658 23 6 0 -5.660322 -0.748019 -1.155499 24 6 0 3.941728 -0.571414 0.491333 25 6 0 -2.826638 3.583961 -0.389898 26 6 0 5.140497 -0.656600 1.216607 27 6 0 3.978650 -0.093829 -0.827983 28 6 0 6.342747 -0.267328 0.647802 29 6 0 5.175353 0.296615 -1.408821 30 6 0 6.364948 0.212805 -0.670680 31 6 0 7.601814 0.613257 -1.262622 32 1 0 -1.532207 -2.007931 1.074372 33 1 0 -0.329360 1.061098 1.198745 34 1 0 -1.764793 0.385365 2.001828 35 1 0 -0.138032 -2.143107 -1.648214 36 1 0 -1.798787 -2.678886 -1.320158 37 1 0 -0.429980 -3.515817 -0.562523 38 1 0 -0.982542 1.221976 -1.277095 39 1 0 -2.684674 0.074825 -2.518551 40 1 0 -5.990808 -1.261226 0.920796 41 1 0 -5.086611 -0.209692 -3.153018 42 1 0 -3.690205 2.036254 2.213373 43 1 0 3.097444 -1.215713 3.238498 44 1 0 -2.887317 4.326986 -1.172980 45 1 0 5.140389 -1.041384 2.231341 46 1 0 3.051696 -0.031290 -1.387864 47 1 0 7.265997 -0.337690 1.213764 48 1 0 5.196594 0.667877 -2.428421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.460914 0.000000 3 F 8.773806 4.685995 0.000000 4 O 4.547265 4.266711 6.301589 0.000000 5 N 5.003138 3.465967 6.051572 2.943838 0.000000 6 N 2.562429 5.334465 8.686081 3.055035 4.816544 7 N 5.871932 4.596429 6.352176 2.786709 1.350800 8 N 7.101238 4.639086 5.842344 4.730310 2.188492 9 N 9.344584 12.816390 15.674152 9.417840 11.081648 10 C 3.817975 2.888046 5.669764 1.409406 2.451800 11 C 2.839712 3.108073 6.373624 2.396282 3.814180 12 C 3.598151 2.914493 6.359601 2.409219 1.444853 13 C 5.000739 2.371965 4.138118 2.423455 2.828377 14 C 3.949999 4.112205 6.389359 2.831113 4.997114 15 C 1.749069 4.159082 7.835271 2.982585 4.293441 16 C 5.238933 1.353419 3.595055 3.737746 3.331166 17 C 6.234499 3.618246 3.615931 2.750903 3.592480 18 C 2.536600 6.257529 9.944200 4.296893 5.635896 19 C 6.558460 2.338420 2.347980 4.869108 4.355696 20 C 7.395900 4.115180 2.358492 4.139801 4.560985 21 C 5.891275 3.509632 5.726068 4.163664 1.340746 22 C 1.712312 6.017744 10.145215 5.040313 5.811691 23 C 7.508427 3.595046 1.342918 4.996484 4.856974 24 C 3.975396 7.625006 11.077544 5.076944 6.598215 25 C 7.020083 5.122990 6.194699 3.982977 2.087189 26 C 4.702389 8.729412 12.393889 6.453052 7.753548 27 C 4.966451 8.025958 10.981869 4.776718 6.650223 28 C 6.076769 9.997122 13.480889 7.368646 8.772385 29 C 6.285163 9.386601 12.188688 5.948228 7.810258 30 C 6.758897 10.294768 13.390049 7.154288 8.799817 31 C 8.183357 11.680635 14.636155 8.378247 10.038785 32 H 2.796445 2.364622 6.094132 3.311493 4.052126 33 H 3.245007 3.881705 7.411360 2.566113 2.075038 34 H 3.299338 2.291110 6.381162 3.357835 2.058910 35 H 4.398852 4.960453 6.929265 2.535473 5.181870 36 H 4.819997 3.918880 5.453979 3.127369 5.120392 37 H 3.888809 4.634310 7.086527 3.856386 5.911009 38 H 5.146343 4.565023 6.341999 0.976590 2.463625 39 H 6.427623 4.495321 4.501328 2.332000 3.836814 40 H 6.977204 2.577090 2.611876 5.841699 5.044732 41 H 8.347929 5.199565 2.601137 4.761707 5.372980 42 H 5.789747 3.082992 5.740124 4.828750 2.128385 43 H 2.449197 6.829074 11.108325 6.073826 6.615249 44 H 7.960816 6.124451 6.633606 4.575068 3.128335 45 H 4.434996 8.718699 12.651750 6.960130 8.015662 46 H 4.893369 7.390062 10.043947 3.837418 5.965685 47 H 6.780275 10.865463 14.483911 8.412953 9.693978 48 H 7.108961 9.852790 12.288314 6.103267 8.103085 6 7 8 9 10 6 N 0.000000 7 N 5.109623 0.000000 8 N 6.980273 2.255895 0.000000 9 N 7.603181 10.692339 12.812132 0.000000 10 C 3.189017 2.946269 4.380447 10.305053 0.000000 11 C 2.483967 4.439231 5.823821 10.026301 1.556534 12 C 3.568939 2.419308 3.596905 10.379178 1.549913 13 C 4.629662 3.316009 4.122512 11.730397 1.531791 14 C 3.007680 5.366342 6.861852 10.075242 2.546734 15 C 1.297761 4.889237 6.463601 8.861769 2.529084 16 C 5.501018 4.155606 4.293555 12.856877 2.570245 17 C 5.437847 3.599818 4.415547 12.081013 2.545014 18 C 1.375920 5.976099 7.791741 6.858983 4.381368 19 C 6.832092 5.047042 4.740569 14.144537 3.860911 20 C 6.780615 4.587689 4.850566 13.430330 3.840121 21 C 6.061794 2.199299 1.324229 12.351387 3.504364 22 C 2.315184 6.418637 7.946529 7.767274 4.753707 23 C 7.359397 5.203043 4.983197 14.381098 4.326864 24 C 2.449136 6.699130 8.672980 5.391608 5.482888 25 C 6.423571 1.323522 1.353734 11.815519 4.038002 26 C 3.734239 7.905731 9.801586 4.832215 6.781745 27 C 2.829173 6.475579 8.615161 4.832298 5.525844 28 C 4.870004 8.764966 10.742413 3.509768 7.876192 29 C 4.213077 7.494624 9.667587 3.509703 6.819546 30 C 5.063687 8.583657 10.683572 2.592096 7.895044 31 C 6.458029 9.716947 11.833856 1.163602 9.211004 32 H 3.328518 4.925789 5.931733 10.930931 2.141219 33 H 2.994939 2.715346 4.210531 9.411558 2.165405 34 H 4.021669 3.298836 3.918562 11.043766 2.203358 35 H 2.766881 5.293849 7.048354 9.275129 2.819600 36 H 4.041321 5.462806 6.743076 11.027319 2.762987 37 H 3.256276 6.375424 7.827059 10.146786 3.496945 38 H 3.747215 1.943848 4.028955 9.607311 1.929706 39 H 5.195334 3.504511 4.750067 11.353373 2.709667 40 H 7.577193 5.871053 5.269624 15.003691 4.724322 41 H 7.515565 5.177918 5.454646 13.815949 4.711595 42 H 6.400969 3.226943 2.154242 12.967085 3.904186 43 H 3.359027 7.253790 8.687592 7.736855 5.767019 44 H 7.133841 2.102377 2.149543 11.998781 4.872286 45 H 4.092625 8.332921 10.081934 5.636254 7.083688 46 H 2.454718 5.700772 7.892644 5.653009 4.731729 47 H 5.836401 9.729755 11.649996 3.491297 8.862460 48 H 4.847135 7.617200 9.838060 3.491041 7.142681 11 12 13 14 15 11 C 0.000000 12 C 2.546726 0.000000 13 C 2.520744 2.520928 0.000000 14 C 1.529601 3.905498 3.059791 0.000000 15 C 1.502749 2.892105 3.854953 2.489240 0.000000 16 C 3.164179 3.070004 1.395390 3.827790 4.488385 17 C 3.560053 3.636865 1.395958 3.608781 4.889563 18 C 3.665137 4.402709 5.860372 4.278775 2.217084 19 C 4.446653 4.370989 2.450002 4.851145 5.830599 20 C 4.740142 4.793529 2.440356 4.672466 6.151234 21 C 4.801720 2.523803 3.397916 5.988153 5.401075 22 C 3.912519 4.505424 6.155258 4.780107 2.437017 23 C 5.074355 5.063457 2.795211 5.181676 6.522303 24 C 4.924848 5.524463 6.980887 5.320878 3.578005 25 C 5.568813 3.465098 4.007038 6.468265 6.133635 26 C 6.153330 6.681725 8.288038 6.582077 4.721458 27 C 5.202460 5.753425 6.967384 5.374682 4.116632 28 C 7.344126 7.806922 9.381899 7.656490 5.969952 29 C 6.564084 7.025699 8.232688 6.641424 5.502092 30 C 7.523078 7.959335 9.360254 7.684740 6.298584 31 C 8.896308 9.281459 10.653686 8.988311 7.708758 32 H 1.094687 2.805179 2.639073 2.154585 2.114199 33 H 2.843922 1.092447 3.455921 4.187533 2.616849 34 H 2.745817 1.088777 2.862005 4.219455 3.078360 35 H 2.164242 4.188629 3.521195 1.091058 2.739960 36 H 2.169269 4.234964 2.685187 1.093207 3.442068 37 H 2.164913 4.704254 4.006895 1.093093 2.733397 38 H 3.225278 2.417289 2.703870 3.787539 3.727327 39 H 3.744850 3.883684 2.131450 3.611797 4.905807 40 H 5.163063 5.049579 3.427023 5.636481 6.481463 41 H 5.622877 5.706293 3.426572 5.376629 7.005686 42 H 4.966484 2.862125 3.704478 6.233329 5.569067 43 H 4.949203 5.366177 7.154373 5.829439 3.497989 44 H 6.418117 4.447760 4.799944 7.182072 6.975433 45 H 6.337854 6.873015 8.571060 6.878314 4.847761 46 H 4.550219 5.133799 6.105966 4.630051 3.710909 47 H 8.284845 8.721217 10.374735 8.626302 6.867531 48 H 7.030022 7.449804 8.470962 6.979946 6.136480 16 17 18 19 20 16 C 0.000000 17 C 2.374495 0.000000 18 C 6.621101 6.749763 0.000000 19 C 1.385890 2.786203 7.984158 0.000000 20 C 2.761994 1.391998 8.095048 2.428566 0.000000 21 C 3.434349 4.087174 6.839725 4.141983 4.706310 22 C 6.650767 7.242958 1.373383 8.013561 8.523904 23 C 2.370264 2.387600 8.613217 1.388612 1.387870 24 C 7.880571 7.706952 1.467648 9.232033 9.083031 25 C 4.602806 4.083540 7.274061 5.199511 4.732573 26 C 9.107826 9.074893 2.508060 10.474370 10.447784 27 C 8.050811 7.456256 2.478539 9.348148 8.831451 28 C 10.293579 10.055069 3.777428 11.649926 11.437986 29 C 9.366844 8.614747 3.758570 10.643836 9.975475 30 C 10.412713 9.852601 4.266928 11.730081 11.227352 31 C 11.751874 11.061120 5.695395 13.052283 12.422877 32 H 2.757032 3.856863 4.315330 3.991015 4.830585 33 H 4.123013 4.469952 3.610297 5.446897 5.719847 34 H 2.909447 4.162834 4.713819 4.189734 5.157613 35 H 4.550781 3.806572 4.076648 5.571759 4.965326 36 H 3.361402 2.983692 5.340715 4.147678 3.834238 37 H 4.553036 4.614323 4.325577 5.521592 5.570212 38 H 3.982228 2.868607 4.854734 5.029958 4.180753 39 H 3.355258 1.084326 6.521799 3.870481 2.148899 40 H 2.154269 3.870008 8.652768 1.083854 3.414928 41 H 3.846504 2.166968 8.855006 3.404574 1.084602 42 H 3.338399 4.584531 7.111472 3.970347 5.082224 43 H 7.569868 8.279183 2.219666 8.924504 9.548899 44 H 5.484584 4.609810 7.987895 5.961126 5.145798 45 H 9.248479 9.483485 2.740682 10.620305 10.832895 46 H 7.270571 6.482277 2.666411 8.521960 7.845935 47 H 11.235708 11.092770 4.655128 12.601786 12.474963 48 H 9.692626 8.682988 4.628156 10.911138 10.006322 21 22 23 24 25 21 C 0.000000 22 C 6.858381 0.000000 23 C 4.707352 8.836103 0.000000 24 C 7.856735 2.536015 9.743851 0.000000 25 C 2.089384 7.649203 5.232778 7.990901 0.000000 26 C 8.960125 3.030110 11.058614 1.403683 9.167249 27 C 7.969523 3.767310 9.666696 1.403583 7.747902 28 C 10.004560 4.411501 12.147290 2.425251 9.999344 29 C 9.124575 4.950485 10.888861 2.426085 8.710724 30 C 10.081308 5.211832 12.073333 2.799512 9.794324 31 C 11.315317 6.616596 13.332247 4.228005 10.878389 32 H 4.795585 4.233126 4.858091 5.689242 5.923588 33 H 3.249033 3.776165 6.102010 4.626848 3.889090 34 H 2.646688 4.500492 5.140858 5.980085 4.132661 35 H 6.302110 4.871114 5.717056 4.867476 6.450680 36 H 5.957037 5.802255 4.320511 6.377809 6.414446 37 H 6.873063 4.696162 5.947168 5.375123 7.495373 38 H 3.666659 5.578627 5.077135 5.531006 3.125185 39 H 4.552417 7.205783 3.374828 7.306588 4.106745 40 H 4.631976 8.533539 2.164163 9.965719 5.933441 41 H 5.517011 9.389441 2.146863 9.742846 5.209042 42 H 1.080736 6.929278 4.794042 8.246924 3.149312 43 H 7.590325 1.081201 9.809405 2.945310 8.443748 44 H 3.134705 8.476700 5.783212 8.567387 1.081196 45 H 9.146277 2.739611 11.323079 2.164553 9.578008 46 H 7.304283 4.028247 8.744539 2.148319 6.972861 47 H 10.891588 5.076698 13.148061 3.409882 10.945883 48 H 9.420523 5.891782 11.022600 3.411083 8.776751 26 27 28 29 30 26 C 0.000000 27 C 2.418047 0.000000 28 C 1.385813 2.792311 0.000000 29 C 2.793332 1.386333 2.431160 0.000000 30 C 2.411846 2.411056 1.403359 1.402502 0.000000 31 C 3.717149 3.717015 2.451612 2.451397 1.428493 32 H 6.809647 6.136145 8.076296 7.514555 8.387010 33 H 5.733249 4.899023 6.825340 6.138868 7.002008 34 H 7.027467 6.420638 8.245703 7.733436 8.559485 35 H 6.187065 4.671123 7.126762 5.851633 6.985317 36 H 7.660188 6.348506 8.716252 7.582881 8.685060 37 H 6.509273 5.587171 7.608377 6.831589 7.751475 38 H 6.873078 5.152326 7.719010 6.228428 7.441222 39 H 8.701705 6.876506 9.572731 7.941077 9.237387 40 H 11.151638 10.188774 12.376548 11.512477 12.544731 41 H 11.130458 9.359389 12.044907 10.421443 11.725132 42 H 9.285811 8.520471 10.412378 9.733691 10.618325 43 H 2.928261 4.309457 4.259475 5.310595 5.291401 44 H 9.746386 8.173379 10.469816 9.016993 10.138205 45 H 1.085240 3.406900 2.133641 3.878434 3.390319 46 H 3.396671 1.084722 3.876941 2.148925 3.398761 47 H 2.149293 3.877480 1.085197 3.413369 2.160107 48 H 3.878610 2.150577 3.413418 1.085297 2.159119 31 32 33 34 35 31 C 0.000000 32 H 9.785831 0.000000 33 H 8.316394 3.298673 0.000000 34 H 9.921789 2.577234 1.778209 0.000000 35 H 8.225049 3.061776 4.290537 4.728883 0.000000 36 H 9.960562 2.501004 4.742527 4.519555 1.775608 37 H 9.058096 2.483556 4.905133 4.855599 1.774342 38 H 8.605923 4.032844 2.565601 3.473208 3.489228 39 H 10.376854 4.309889 4.509825 4.623466 3.487419 40 H 13.893897 4.523304 6.125556 4.662520 6.452326 41 H 12.854843 5.808466 6.571467 6.161250 5.521863 42 H 11.900300 4.723315 3.643580 2.545072 6.707969 43 H 6.625297 5.171530 4.592108 5.266323 5.933660 44 H 11.127519 6.856973 4.778519 5.184191 7.046028 45 H 4.583037 6.840783 5.950197 7.054774 6.642776 46 H 4.597249 5.566137 4.394929 5.904421 3.834308 47 H 2.673866 8.956423 7.723100 9.093900 8.140644 48 H 2.673416 8.044020 6.621715 8.256381 6.080180 36 37 38 39 40 36 H 0.000000 37 H 1.774287 0.000000 38 H 3.985578 4.823134 0.000000 39 H 3.131112 4.669303 2.398837 0.000000 40 H 4.960310 6.181118 6.006641 4.954257 0.000000 41 H 4.501787 6.270992 4.734147 2.500561 4.303400 42 H 6.188363 7.011430 4.491976 5.220095 4.223376 43 H 6.848014 5.672826 6.555852 8.260871 9.379240 44 H 7.091459 8.241402 3.644186 4.464582 6.726341 45 H 7.965344 6.705035 7.410952 9.221659 11.210236 46 H 5.526439 4.994515 4.225875 5.847704 9.413264 47 H 9.699085 8.513738 8.756445 10.635609 13.292164 48 H 7.833544 7.255563 6.309857 7.904063 11.836242 41 42 43 44 45 41 H 0.000000 42 H 5.982672 0.000000 43 H 10.432752 7.595943 0.000000 44 H 5.416539 4.166469 9.273620 0.000000 45 H 11.587690 9.351554 2.284377 10.239769 0.000000 46 H 8.329444 7.918135 4.775791 7.369709 4.299021 47 H 13.102370 11.254918 4.716704 11.425652 2.459443 48 H 10.345988 10.118986 6.329953 8.961853 4.963679 46 47 48 46 H 0.000000 47 H 4.962125 0.000000 48 H 2.484387 4.308028 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864309 0.0628667 0.0601954 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3562093400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3019334572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000157 0.000333 0.000616 Rot= 1.000000 0.000016 -0.000057 0.000001 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3130 1176. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1334 230. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298285 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000039018 -0.000004131 -0.000025380 2 9 0.000026086 -0.000067967 0.000039198 3 9 0.000082920 0.000020259 0.000037373 4 8 -0.000041034 -0.000103751 0.000091333 5 7 -0.000021568 -0.000195409 0.000069135 6 7 -0.000034987 -0.000113456 0.000141132 7 7 -0.000204692 0.000098274 0.000025293 8 7 0.000310863 -0.000181166 -0.000066705 9 7 -0.000096621 -0.000029168 0.000042310 10 6 0.000023548 0.000038868 -0.000008815 11 6 0.000008194 0.000100400 -0.000127279 12 6 0.000064040 0.000059028 0.000022647 13 6 -0.000020146 0.000083774 -0.000022270 14 6 -0.000013484 -0.000072961 -0.000066705 15 6 0.000019850 0.000052799 0.000023585 16 6 -0.000034307 0.000027117 -0.000000951 17 6 -0.000004697 0.000003209 -0.000003554 18 6 -0.000062322 0.000056412 0.000007559 19 6 0.000063507 0.000012959 0.000028385 20 6 -0.000004122 -0.000028704 0.000041169 21 6 -0.000042464 -0.000057016 0.000160241 22 6 0.000087376 -0.000008463 -0.000003375 23 6 -0.000110357 -0.000020690 -0.000099612 24 6 0.000080043 -0.000043546 0.000017730 25 6 -0.000062705 0.000266128 -0.000202228 26 6 0.000016732 0.000047372 -0.000060498 27 6 0.000008377 0.000032825 -0.000095434 28 6 -0.000119033 -0.000033779 0.000019683 29 6 -0.000006969 -0.000044360 0.000112954 30 6 0.000005610 0.000020440 -0.000055301 31 6 0.000127644 0.000042663 -0.000061707 32 1 -0.000033842 -0.000048339 0.000051721 33 1 0.000002420 0.000017937 0.000002811 34 1 -0.000026150 -0.000016956 -0.000038769 35 1 -0.000006319 0.000016885 0.000039769 36 1 0.000010157 -0.000012378 0.000000498 37 1 0.000005312 -0.000001947 -0.000015066 38 1 0.000005137 0.000064685 -0.000065986 39 1 0.000044554 0.000020142 0.000031843 40 1 -0.000007327 -0.000000971 -0.000004815 41 1 -0.000013361 0.000003384 0.000004291 42 1 -0.000020278 -0.000018428 0.000026085 43 1 0.000024050 -0.000003159 -0.000011495 44 1 0.000001662 0.000021137 -0.000023332 45 1 -0.000010207 -0.000010688 0.000032070 46 1 -0.000015582 -0.000008607 0.000018044 47 1 0.000023665 0.000006184 -0.000006426 48 1 0.000009844 0.000013156 -0.000021157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310863 RMS 0.000068540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282177 RMS 0.000044948 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.44D-06 DEPred=-9.00D-06 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0800D-01 9.0632D-02 Trust test= 7.16D-01 RLast= 3.02D-02 DXMaxT set to 3.02D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00350 0.00405 0.00623 0.00680 0.00933 Eigenvalues --- 0.00978 0.01185 0.01303 0.01480 0.01675 Eigenvalues --- 0.01695 0.01712 0.01778 0.01798 0.01979 Eigenvalues --- 0.01999 0.02057 0.02063 0.02123 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02179 0.02193 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02240 Eigenvalues --- 0.02248 0.02261 0.02351 0.02441 0.02499 Eigenvalues --- 0.02553 0.02589 0.02681 0.03977 0.04873 Eigenvalues --- 0.05053 0.05440 0.05516 0.05638 0.05675 Eigenvalues --- 0.05952 0.06421 0.07366 0.09108 0.12656 Eigenvalues --- 0.14124 0.15886 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16025 0.16151 0.16853 Eigenvalues --- 0.17116 0.18593 0.19898 0.21821 0.22243 Eigenvalues --- 0.22520 0.22622 0.23288 0.23520 0.23765 Eigenvalues --- 0.24018 0.24472 0.24538 0.24849 0.24973 Eigenvalues --- 0.24998 0.24999 0.25000 0.25147 0.26175 Eigenvalues --- 0.27400 0.27680 0.28704 0.29193 0.29328 Eigenvalues --- 0.29924 0.31882 0.32813 0.32917 0.34329 Eigenvalues --- 0.34447 0.34470 0.34498 0.34769 0.35254 Eigenvalues --- 0.35335 0.35346 0.35360 0.35400 0.35450 Eigenvalues --- 0.35548 0.35642 0.35877 0.35881 0.35961 Eigenvalues --- 0.36145 0.39223 0.40989 0.41530 0.42230 Eigenvalues --- 0.42759 0.42884 0.43983 0.45212 0.45665 Eigenvalues --- 0.46441 0.46642 0.47173 0.47407 0.47448 Eigenvalues --- 0.47665 0.47898 0.48110 0.49132 0.51683 Eigenvalues --- 0.52591 0.52746 0.55061 0.56195 0.60007 Eigenvalues --- 0.61710 0.64887 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-4.57920539D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68157 0.31597 0.19661 -0.12229 -0.07510 RFO-DIIS coefs: 0.00324 Iteration 1 RMS(Cart)= 0.00539053 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30526 0.00001 -0.00027 0.00024 -0.00003 3.30523 R2 3.23580 0.00009 -0.00020 0.00057 0.00037 3.23617 R3 2.55759 0.00005 -0.00018 0.00033 0.00015 2.55774 R4 2.53775 -0.00009 0.00025 -0.00045 -0.00020 2.53754 R5 2.66339 -0.00005 0.00011 -0.00028 -0.00017 2.66322 R6 1.84549 0.00007 0.00002 0.00007 0.00009 1.84558 R7 2.55264 0.00020 -0.00029 0.00057 0.00028 2.55292 R8 2.73038 -0.00002 0.00021 -0.00030 -0.00009 2.73028 R9 2.53364 -0.00006 0.00001 -0.00007 -0.00006 2.53359 R10 2.45241 -0.00011 0.00017 -0.00042 -0.00024 2.45217 R11 2.60011 -0.00004 -0.00009 -0.00016 -0.00025 2.59986 R12 2.50109 -0.00002 0.00007 -0.00006 0.00000 2.50110 R13 2.50243 0.00004 -0.00004 -0.00005 -0.00009 2.50234 R14 2.55819 -0.00006 -0.00007 -0.00015 -0.00022 2.55797 R15 2.19889 -0.00011 0.00002 -0.00017 -0.00014 2.19875 R16 2.94142 0.00003 -0.00047 0.00033 -0.00015 2.94128 R17 2.92891 -0.00004 0.00004 -0.00033 -0.00029 2.92862 R18 2.89467 -0.00004 0.00012 -0.00055 -0.00042 2.89424 R19 2.89053 0.00007 -0.00012 0.00026 0.00014 2.89066 R20 2.83978 0.00006 -0.00011 0.00027 0.00016 2.83995 R21 2.06866 0.00008 -0.00001 0.00032 0.00031 2.06896 R22 2.06442 0.00001 0.00001 0.00003 0.00004 2.06446 R23 2.05749 -0.00002 -0.00002 0.00011 0.00009 2.05758 R24 2.63690 0.00001 0.00022 -0.00035 -0.00013 2.63677 R25 2.63798 -0.00005 -0.00010 -0.00015 -0.00025 2.63773 R26 2.06180 -0.00003 0.00007 -0.00018 -0.00011 2.06169 R27 2.06586 -0.00001 -0.00001 0.00004 0.00003 2.06589 R28 2.06565 0.00000 0.00002 0.00001 0.00003 2.06567 R29 2.61895 -0.00003 0.00008 -0.00012 -0.00004 2.61892 R30 2.63050 0.00001 0.00005 0.00001 0.00006 2.63056 R31 2.04908 0.00001 -0.00000 0.00005 0.00005 2.04913 R32 2.59532 -0.00003 0.00010 -0.00012 -0.00002 2.59529 R33 2.77345 0.00003 -0.00009 0.00013 0.00004 2.77349 R34 2.62410 0.00004 -0.00014 0.00020 0.00006 2.62416 R35 2.04819 0.00000 -0.00002 -0.00001 -0.00003 2.04816 R36 2.62269 -0.00002 -0.00011 0.00003 -0.00008 2.62262 R37 2.04960 0.00000 -0.00004 0.00001 -0.00003 2.04957 R38 2.04229 0.00003 -0.00006 0.00017 0.00011 2.04240 R39 2.04317 0.00001 -0.00004 0.00002 -0.00002 2.04315 R40 2.65258 -0.00005 0.00004 -0.00025 -0.00021 2.65236 R41 2.65239 0.00003 -0.00021 0.00007 -0.00014 2.65224 R42 2.04316 0.00003 -0.00008 0.00016 0.00008 2.04325 R43 2.61881 -0.00005 0.00008 -0.00015 -0.00007 2.61874 R44 2.05081 0.00004 -0.00004 0.00019 0.00015 2.05096 R45 2.61979 -0.00002 0.00011 -0.00006 0.00005 2.61984 R46 2.04983 0.00000 0.00004 0.00003 0.00007 2.04990 R47 2.65196 0.00002 -0.00011 -0.00001 -0.00012 2.65185 R48 2.05073 0.00002 -0.00003 0.00008 0.00005 2.05077 R49 2.65035 -0.00003 -0.00002 -0.00014 -0.00016 2.65018 R50 2.05091 0.00002 -0.00006 0.00010 0.00004 2.05096 R51 2.69946 0.00004 0.00003 0.00020 0.00023 2.69970 A1 1.56208 0.00002 -0.00005 0.00010 0.00005 1.56213 A2 1.85945 0.00011 -0.00058 0.00112 0.00054 1.85998 A3 2.09117 0.00014 -0.00006 0.00038 0.00033 2.09150 A4 1.91276 -0.00007 0.00008 -0.00029 -0.00021 1.91255 A5 2.26691 -0.00006 -0.00011 0.00009 -0.00002 2.26689 A6 1.95486 0.00010 -0.00025 0.00063 0.00037 1.95524 A7 1.79070 0.00017 -0.00066 0.00128 0.00062 1.79133 A8 1.78992 0.00028 -0.00099 0.00195 0.00096 1.79088 A9 1.87947 0.00000 -0.00059 0.00059 0.00000 1.87948 A10 1.90079 0.00002 -0.00043 0.00078 0.00036 1.90114 A11 1.93557 -0.00001 -0.00010 0.00028 0.00019 1.93575 A12 1.92219 -0.00000 0.00001 0.00015 0.00016 1.92235 A13 1.90962 0.00000 0.00059 -0.00073 -0.00014 1.90948 A14 1.91593 -0.00002 0.00048 -0.00103 -0.00055 1.91538 A15 1.94112 0.00003 -0.00001 0.00002 0.00001 1.94113 A16 1.94619 0.00001 -0.00034 0.00048 0.00014 1.94633 A17 1.85749 -0.00001 0.00021 -0.00021 0.00000 1.85749 A18 1.92590 -0.00001 -0.00019 0.00023 0.00004 1.92594 A19 1.90681 0.00000 0.00023 -0.00015 0.00008 1.90689 A20 1.88385 -0.00002 0.00013 -0.00042 -0.00028 1.88357 A21 1.91740 0.00002 -0.00004 0.00008 0.00004 1.91744 A22 1.90139 0.00002 0.00002 0.00034 0.00036 1.90175 A23 1.88289 -0.00004 -0.00006 -0.00021 -0.00027 1.88262 A24 1.89954 -0.00000 -0.00000 0.00004 0.00004 1.89958 A25 1.95567 -0.00002 0.00017 -0.00067 -0.00050 1.95517 A26 1.90627 0.00002 -0.00008 0.00045 0.00036 1.90663 A27 2.14241 0.00001 0.00034 -0.00074 -0.00040 2.14201 A28 2.10623 -0.00004 -0.00024 0.00040 0.00016 2.10639 A29 2.03449 0.00003 -0.00009 0.00034 0.00025 2.03474 A30 1.92378 -0.00006 0.00020 -0.00084 -0.00064 1.92314 A31 1.92850 0.00003 -0.00003 0.00019 0.00015 1.92866 A32 1.92260 0.00002 -0.00000 0.00025 0.00024 1.92284 A33 1.89826 0.00002 -0.00008 0.00023 0.00015 1.89841 A34 1.89641 0.00001 -0.00009 0.00008 -0.00000 1.89641 A35 1.89359 -0.00001 -0.00001 0.00011 0.00010 1.89369 A36 1.98393 -0.00006 0.00021 -0.00041 -0.00020 1.98373 A37 2.12053 0.00009 -0.00020 0.00066 0.00046 2.12099 A38 2.17868 -0.00003 -0.00001 -0.00024 -0.00025 2.17843 A39 2.08185 0.00002 0.00027 -0.00043 -0.00017 2.08168 A40 2.04583 0.00002 -0.00023 0.00057 0.00034 2.04617 A41 2.15547 -0.00003 -0.00003 -0.00013 -0.00017 2.15531 A42 2.13220 -0.00001 0.00009 -0.00023 -0.00014 2.13205 A43 2.05850 -0.00005 0.00024 -0.00058 -0.00034 2.05816 A44 2.09247 0.00006 -0.00033 0.00081 0.00048 2.09295 A45 2.00232 -0.00001 0.00005 -0.00012 -0.00007 2.00226 A46 2.07499 -0.00001 -0.00011 -0.00012 -0.00024 2.07475 A47 2.20578 0.00002 0.00005 0.00026 0.00031 2.20609 A48 2.04841 0.00002 -0.00000 0.00009 0.00008 2.04850 A49 2.11113 0.00000 -0.00006 0.00010 0.00004 2.11118 A50 2.12363 -0.00002 0.00006 -0.00018 -0.00012 2.12351 A51 2.06619 0.00000 -0.00005 0.00012 0.00007 2.06627 A52 2.12214 0.00001 -0.00009 0.00016 0.00007 2.12221 A53 2.09485 -0.00001 0.00014 -0.00028 -0.00015 2.09471 A54 1.92701 -0.00012 0.00054 -0.00096 -0.00042 1.92659 A55 2.14104 0.00006 -0.00007 0.00043 0.00036 2.14140 A56 2.21509 0.00006 -0.00047 0.00053 0.00006 2.21515 A57 1.92156 -0.00005 0.00004 -0.00019 -0.00016 1.92141 A58 2.10887 0.00005 -0.00020 0.00043 0.00023 2.10910 A59 2.25268 0.00000 0.00017 -0.00024 -0.00008 2.25260 A60 2.06874 -0.00001 -0.00004 0.00001 -0.00004 2.06871 A61 2.08484 0.00002 -0.00004 0.00017 0.00013 2.08498 A62 2.12960 -0.00001 0.00009 -0.00018 -0.00010 2.12950 A63 2.12435 -0.00000 0.00020 0.00003 0.00023 2.12458 A64 2.08298 -0.00000 -0.00009 -0.00011 -0.00020 2.08279 A65 2.07585 0.00001 -0.00011 0.00008 -0.00004 2.07582 A66 2.00416 -0.00026 0.00101 -0.00197 -0.00095 2.00321 A67 2.12218 0.00013 -0.00047 0.00096 0.00050 2.12268 A68 2.15682 0.00014 -0.00055 0.00100 0.00046 2.15728 A69 2.10804 -0.00000 0.00006 -0.00004 0.00003 2.10807 A70 2.09967 -0.00001 0.00004 -0.00017 -0.00013 2.09954 A71 2.07540 0.00001 -0.00010 0.00020 0.00010 2.07550 A72 2.10872 -0.00003 0.00010 -0.00025 -0.00015 2.10857 A73 2.07408 -0.00001 0.00005 -0.00032 -0.00027 2.07380 A74 2.10038 0.00004 -0.00014 0.00057 0.00043 2.10080 A75 2.08915 0.00003 0.00001 0.00022 0.00023 2.08938 A76 2.10111 0.00000 -0.00003 0.00019 0.00016 2.10127 A77 2.09291 -0.00003 0.00002 -0.00041 -0.00039 2.09252 A78 2.08844 0.00003 0.00000 0.00035 0.00035 2.08879 A79 2.10232 -0.00000 -0.00003 0.00004 0.00001 2.10233 A80 2.09242 -0.00003 0.00003 -0.00038 -0.00036 2.09206 A81 2.09613 -0.00004 -0.00005 -0.00036 -0.00041 2.09572 A82 2.09316 0.00002 0.00007 0.00008 0.00015 2.09331 A83 2.09390 0.00002 -0.00002 0.00027 0.00026 2.09416 A84 3.14168 0.00000 -0.00030 0.00202 0.00172 3.14340 A85 3.14126 -0.00000 -0.00005 0.00012 0.00007 3.14132 D1 0.00481 0.00001 0.00019 0.00032 0.00051 0.00532 D2 -3.12673 0.00000 0.00009 0.00026 0.00035 -3.12638 D3 -0.00436 -0.00000 -0.00056 0.00064 0.00008 -0.00428 D4 3.12535 0.00000 -0.00026 0.00019 -0.00007 3.12527 D5 -2.85067 -0.00002 0.00076 -0.00219 -0.00143 -2.85210 D6 -0.76652 -0.00001 0.00019 -0.00123 -0.00103 -0.76755 D7 1.34365 -0.00002 0.00045 -0.00182 -0.00137 1.34228 D8 3.00291 0.00001 0.00026 0.00044 0.00070 3.00362 D9 0.01334 0.00001 0.00081 -0.00071 0.00010 0.01344 D10 -1.01477 -0.00000 0.00157 -0.00016 0.00141 -1.01336 D11 1.06454 0.00002 0.00156 0.00015 0.00170 1.06624 D12 3.13195 0.00003 0.00143 0.00075 0.00218 3.13413 D13 1.93982 0.00000 0.00092 0.00123 0.00215 1.94197 D14 -2.26406 0.00003 0.00090 0.00153 0.00243 -2.26163 D15 -0.19664 0.00004 0.00078 0.00213 0.00291 -0.19373 D16 -0.02069 -0.00001 -0.00089 0.00088 -0.00001 -0.02070 D17 3.12999 0.00000 -0.00025 0.00011 -0.00014 3.12985 D18 -2.99022 -0.00003 -0.00027 -0.00045 -0.00072 -2.99094 D19 0.16046 -0.00002 0.00036 -0.00122 -0.00086 0.15960 D20 -0.00379 -0.00002 0.00024 -0.00119 -0.00094 -0.00474 D21 3.12736 -0.00001 0.00034 -0.00112 -0.00078 3.12658 D22 0.00031 0.00002 -0.00071 0.00173 0.00102 0.00134 D23 -3.12731 0.00001 -0.00024 0.00057 0.00033 -3.12698 D24 -0.00205 -0.00001 -0.00051 0.00035 -0.00016 -0.00221 D25 3.13224 -0.00000 -0.00023 0.00013 -0.00010 3.13214 D26 0.01794 0.00001 0.00052 -0.00059 -0.00007 0.01786 D27 -3.13322 -0.00000 -0.00015 0.00022 0.00007 -3.13315 D28 -0.00981 0.00000 0.00001 0.00014 0.00015 -0.00966 D29 3.13925 -0.00000 -0.00027 0.00036 0.00009 3.13934 D30 -0.93820 0.00002 0.00415 0.00023 0.00437 -0.93383 D31 1.21962 0.00004 0.00364 0.00089 0.00453 1.22415 D32 -3.01332 0.00001 0.00374 0.00053 0.00427 -3.00905 D33 -3.00868 -0.00000 0.00501 -0.00115 0.00385 -3.00482 D34 -0.85086 0.00001 0.00450 -0.00049 0.00401 -0.84685 D35 1.19939 -0.00001 0.00460 -0.00085 0.00375 1.20314 D36 1.16706 0.00002 0.00403 0.00050 0.00452 1.17158 D37 -2.95831 0.00003 0.00352 0.00116 0.00468 -2.95363 D38 -0.90806 0.00001 0.00362 0.00080 0.00442 -0.90364 D39 1.23459 0.00005 0.00196 0.00029 0.00225 1.23684 D40 -0.84586 0.00001 0.00197 -0.00019 0.00177 -0.84409 D41 -2.95588 0.00000 0.00197 -0.00036 0.00161 -2.95427 D42 -2.99124 0.00006 0.00100 0.00156 0.00256 -2.98867 D43 1.21150 0.00002 0.00101 0.00108 0.00208 1.21359 D44 -0.89852 0.00002 0.00100 0.00091 0.00192 -0.89660 D45 -0.88758 0.00006 0.00205 0.00009 0.00214 -0.88544 D46 -2.96803 0.00002 0.00205 -0.00039 0.00166 -2.96636 D47 1.20514 0.00001 0.00205 -0.00055 0.00150 1.20663 D48 -3.05467 -0.00005 -0.00226 -0.00054 -0.00280 -3.05747 D49 0.07534 -0.00004 -0.00210 -0.00026 -0.00236 0.07298 D50 1.15778 -0.00005 -0.00186 -0.00098 -0.00283 1.15495 D51 -1.99539 -0.00003 -0.00169 -0.00070 -0.00239 -1.99778 D52 -0.95347 -0.00004 -0.00254 -0.00005 -0.00260 -0.95607 D53 2.17654 -0.00002 -0.00238 0.00023 -0.00216 2.17439 D54 1.11608 0.00001 -0.00119 0.00066 -0.00053 1.11555 D55 -0.98253 0.00001 -0.00121 0.00080 -0.00041 -0.98294 D56 -3.07457 -0.00000 -0.00117 0.00039 -0.00078 -3.07535 D57 -1.05327 -0.00002 -0.00060 -0.00014 -0.00074 -1.05401 D58 3.13131 -0.00002 -0.00062 -0.00000 -0.00062 3.13069 D59 1.03927 -0.00003 -0.00058 -0.00041 -0.00100 1.03828 D60 -3.12179 0.00001 -0.00079 0.00032 -0.00047 -3.12226 D61 1.06279 0.00001 -0.00081 0.00046 -0.00035 1.06244 D62 -1.02925 -0.00000 -0.00078 0.00005 -0.00072 -1.02998 D63 1.88427 -0.00003 -0.00071 -0.00207 -0.00278 1.88149 D64 -1.24611 -0.00004 -0.00082 -0.00213 -0.00295 -1.24906 D65 -2.23249 0.00000 -0.00111 -0.00153 -0.00264 -2.23513 D66 0.92031 -0.00001 -0.00121 -0.00160 -0.00281 0.91750 D67 -0.14999 -0.00001 -0.00085 -0.00184 -0.00269 -0.15268 D68 3.00282 -0.00002 -0.00096 -0.00190 -0.00286 2.99996 D69 -0.00667 -0.00003 -0.00025 -0.00025 -0.00050 -0.00717 D70 3.12618 0.00001 -0.00015 0.00045 0.00030 3.12649 D71 -3.13712 -0.00004 -0.00041 -0.00052 -0.00093 -3.13805 D72 -0.00427 -0.00000 -0.00030 0.00018 -0.00012 -0.00439 D73 -3.12826 -0.00001 0.00029 -0.00071 -0.00042 -3.12868 D74 0.01984 -0.00002 0.00036 -0.00075 -0.00038 0.01946 D75 0.00244 0.00000 0.00044 -0.00045 -0.00001 0.00243 D76 -3.13264 -0.00000 0.00052 -0.00049 0.00003 -3.13262 D77 3.13582 0.00004 0.00008 0.00081 0.00090 3.13672 D78 -0.00318 0.00003 0.00005 0.00064 0.00069 -0.00249 D79 0.00280 0.00000 -0.00002 0.00013 0.00011 0.00291 D80 -3.13620 -0.00001 -0.00006 -0.00005 -0.00010 -3.13630 D81 0.00068 0.00000 -0.00026 0.00040 0.00014 0.00082 D82 -3.14070 -0.00001 -0.00005 -0.00012 -0.00017 -3.14087 D83 3.13564 0.00001 -0.00033 0.00043 0.00010 3.13575 D84 -0.00574 0.00000 -0.00012 -0.00009 -0.00021 -0.00595 D85 0.00330 -0.00001 0.00083 -0.00146 -0.00062 0.00268 D86 -3.12514 -0.00001 0.00050 -0.00096 -0.00046 -3.12560 D87 3.12970 0.00000 0.00033 -0.00020 0.00013 3.12983 D88 0.00126 0.00000 -0.00000 0.00030 0.00029 0.00155 D89 -2.95847 -0.00002 -0.00041 -0.00109 -0.00150 -2.95996 D90 0.18473 -0.00001 -0.00073 -0.00031 -0.00104 0.18369 D91 0.19889 -0.00003 0.00011 -0.00239 -0.00228 0.19661 D92 -2.94110 -0.00002 -0.00021 -0.00162 -0.00182 -2.94292 D93 -3.14098 0.00001 -0.00016 0.00040 0.00024 -3.14074 D94 0.00062 0.00000 0.00023 -0.00019 0.00004 0.00066 D95 -0.00200 0.00001 -0.00012 0.00058 0.00046 -0.00155 D96 3.13960 0.00001 0.00026 -0.00001 0.00025 3.13985 D97 3.13931 -0.00001 0.00029 -0.00066 -0.00036 3.13895 D98 -0.00229 -0.00000 -0.00009 -0.00006 -0.00016 -0.00245 D99 -0.00248 -0.00000 0.00008 -0.00014 -0.00006 -0.00254 D100 3.13909 0.00000 -0.00030 0.00045 0.00015 3.13924 D101 -3.13155 0.00001 -0.00030 0.00056 0.00026 -3.13130 D102 0.02308 0.00000 -0.00023 0.00049 0.00027 0.02334 D103 0.00844 -0.00000 0.00002 -0.00021 -0.00019 0.00825 D104 -3.12012 -0.00001 0.00009 -0.00028 -0.00018 -3.12030 D105 3.13342 -0.00001 0.00028 -0.00059 -0.00031 3.13311 D106 -0.00450 -0.00001 0.00023 -0.00058 -0.00035 -0.00485 D107 -0.00661 0.00000 -0.00003 0.00016 0.00013 -0.00648 D108 3.13865 0.00000 -0.00008 0.00017 0.00009 3.13874 D109 -0.00464 0.00000 -0.00003 0.00017 0.00014 -0.00449 D110 -3.13955 -0.00000 0.00008 -0.00008 -0.00001 -3.13956 D111 3.12409 0.00000 -0.00010 0.00023 0.00013 3.12423 D112 -0.01082 0.00000 0.00001 -0.00002 -0.00002 -0.01084 D113 0.00102 -0.00000 0.00004 -0.00007 -0.00003 0.00100 D114 -3.13832 0.00000 -0.00008 0.00011 0.00002 -3.13830 D115 3.13889 -0.00000 0.00010 -0.00008 0.00001 3.13890 D116 -0.00046 0.00000 -0.00003 0.00009 0.00006 -0.00039 D117 -0.00109 -0.00000 0.00004 -0.00007 -0.00003 -0.00113 D118 -3.13973 -0.00000 0.00019 -0.00030 -0.00011 -3.13984 D119 3.13386 0.00000 -0.00006 0.00018 0.00012 3.13398 D120 -0.00478 0.00000 0.00009 -0.00005 0.00004 -0.00474 D121 0.00289 -0.00000 -0.00005 0.00002 -0.00002 0.00286 D122 3.14153 0.00000 -0.00020 0.00025 0.00005 3.14158 D123 -3.14094 -0.00000 0.00008 -0.00015 -0.00007 -3.14101 D124 -0.00230 0.00000 -0.00008 0.00008 0.00000 -0.00230 Item Value Threshold Converged? Maximum Force 0.000282 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.021424 0.000006 NO RMS Displacement 0.005390 0.000004 NO Predicted change in Energy=-2.286337D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760467 -1.637111 2.625919 2 9 0 -3.557856 -1.013925 1.753959 3 9 0 -6.956508 -0.903867 -1.470555 4 8 0 -0.770968 0.271325 -1.209286 5 7 0 -2.134205 1.986671 0.758993 6 7 0 1.555805 -1.069674 0.257363 7 7 0 -1.851373 2.696201 -0.355291 8 7 0 -3.724054 3.483946 0.623505 9 7 0 8.611286 0.936915 -1.741187 10 6 0 -1.497137 -0.217557 -0.104821 11 6 0 -0.873698 -1.583958 0.303626 12 6 0 -1.377455 0.794068 1.063105 13 6 0 -2.971857 -0.418733 -0.465964 14 6 0 -0.803205 -2.538995 -0.889201 15 6 0 0.488560 -1.408001 0.913389 16 6 0 -3.932609 -0.800974 0.470927 17 6 0 -3.420551 -0.209908 -1.771106 18 6 0 2.654938 -0.966026 1.078313 19 6 0 -5.273682 -0.970657 0.165362 20 6 0 -4.756122 -0.369081 -2.129810 21 6 0 -3.257436 2.458218 1.318918 22 6 0 2.410541 -1.237211 2.402275 23 6 0 -5.662243 -0.747097 -1.148934 24 6 0 3.942003 -0.572246 0.493121 25 6 0 -2.833489 3.582698 -0.391100 26 6 0 5.139552 -0.654205 1.220559 27 6 0 3.980706 -0.098424 -0.827419 28 6 0 6.342392 -0.265650 0.652601 29 6 0 5.178172 0.291296 -1.407233 30 6 0 6.366679 0.210697 -0.667151 31 6 0 7.604333 0.610540 -1.258156 32 1 0 -1.532569 -2.008797 1.067887 33 1 0 -0.326358 1.063372 1.190205 34 1 0 -1.758787 0.385718 1.997649 35 1 0 -0.134236 -2.139118 -1.652654 36 1 0 -1.794884 -2.677487 -1.327982 37 1 0 -0.426050 -3.513954 -0.569680 38 1 0 -0.984602 1.221327 -1.284620 39 1 0 -2.690542 0.079555 -2.518846 40 1 0 -5.986379 -1.264197 0.927338 41 1 0 -5.094695 -0.205024 -3.147050 42 1 0 -3.683351 2.035908 2.218006 43 1 0 3.093477 -1.212881 3.240114 44 1 0 -2.898654 4.325213 -1.174365 45 1 0 5.137966 -1.035970 2.236517 46 1 0 3.054450 -0.038381 -1.388798 47 1 0 7.264863 -0.333453 1.220190 48 1 0 5.200959 0.659713 -2.427855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.449335 0.000000 3 F 8.767579 4.686197 0.000000 4 O 4.549310 4.266079 6.301606 0.000000 5 N 4.999634 3.467033 6.048199 2.945327 0.000000 6 N 2.562148 5.328455 8.687500 3.059937 4.817578 7 N 5.872556 4.596309 6.345605 2.788657 1.350946 8 N 7.095479 4.640732 5.838386 4.732946 2.188107 9 N 9.345190 12.810536 15.678581 9.420861 11.082349 10 C 3.816916 2.887183 5.669302 1.409315 2.451663 11 C 2.840134 3.103725 6.372662 2.396149 3.813874 12 C 3.594958 2.915521 6.358321 2.409326 1.444804 13 C 4.997442 2.371857 4.137874 2.423348 2.826332 14 C 3.951523 4.110989 6.393336 2.828673 4.996975 15 C 1.749052 4.151546 7.833669 2.985347 4.292614 16 C 5.231451 1.353499 3.594983 3.737501 3.329896 17 C 6.233108 3.618200 3.615923 2.750911 3.589018 18 C 2.536624 6.249608 9.943866 4.301277 5.635271 19 C 6.550531 2.338711 2.347891 4.868943 4.353678 20 C 7.393078 4.115255 2.358455 4.139919 4.557324 21 C 5.884175 3.512163 5.724326 4.166154 1.340716 22 C 1.712507 6.007655 10.141574 5.043913 5.809346 23 C 7.502855 3.595335 1.342810 4.996538 4.853940 24 C 3.975542 7.617918 11.078968 5.081525 6.598412 25 C 7.018927 5.123956 6.188197 3.986053 2.087825 26 C 4.702928 8.721171 12.394317 6.457167 7.752084 27 C 4.966190 8.020697 10.985673 4.781313 6.652553 28 C 6.077235 9.989385 13.482428 7.372575 8.771372 29 C 6.284997 9.381626 12.193558 5.952466 7.812662 30 C 6.759314 10.288725 13.393843 7.158464 8.800739 31 C 8.183916 11.675024 14.640923 8.382310 10.040007 32 H 2.797075 2.358442 6.089636 3.311270 4.052301 33 H 3.245778 3.882726 7.410031 2.565653 2.075268 34 H 3.291383 2.292386 6.380264 3.357575 2.058703 35 H 4.399851 4.959056 6.935589 2.532239 5.180545 36 H 4.821362 3.920952 5.459708 3.123777 5.121033 37 H 3.891300 4.632240 7.090205 3.854400 5.911011 38 H 5.148616 4.566284 6.341505 0.976637 2.466514 39 H 6.428453 4.494974 4.501610 2.331628 3.832863 40 H 6.967364 2.577530 2.611682 5.841532 5.043385 41 H 8.346314 5.199623 2.601031 4.761979 5.368911 42 H 5.779704 3.087486 5.741195 4.831362 2.128614 43 H 2.449519 6.818245 11.103517 6.077332 6.612243 44 H 7.961195 6.125032 6.625495 4.578457 3.129062 45 H 4.435708 8.709229 12.650539 6.964057 8.012734 46 H 4.892469 7.385878 10.048632 3.842130 5.969588 47 H 6.781059 10.857218 14.484918 8.416810 9.692170 48 H 7.108728 9.849136 12.294926 6.107346 8.106877 6 7 8 9 10 6 N 0.000000 7 N 5.115273 0.000000 8 N 6.981865 2.255110 0.000000 9 N 7.602658 10.699674 12.815606 0.000000 10 C 3.190256 2.945879 4.380724 10.304887 0.000000 11 C 2.483769 4.439570 5.823274 10.025017 1.556457 12 C 3.567459 2.419619 3.596558 10.375905 1.549761 13 C 4.631052 3.312181 4.121123 11.731716 1.531566 14 C 3.006400 5.365724 6.862613 10.071766 2.546737 15 C 1.297631 4.891759 6.462298 8.861382 2.529209 16 C 5.499136 4.152639 4.292705 12.855466 2.569706 17 C 5.442242 3.593371 4.412577 12.086405 2.544815 18 C 1.375789 5.981134 7.791062 6.859216 4.381750 19 C 6.830824 5.042730 4.738643 14.144472 3.860370 20 C 6.784530 4.580659 4.846826 13.436675 3.839860 21 C 6.061371 2.199233 1.324179 12.350918 3.505062 22 C 2.315014 6.421823 7.942708 7.768162 4.753437 23 C 7.360838 5.197009 4.979944 14.384724 4.326511 24 C 2.448869 6.705650 8.673991 5.391837 5.483391 25 C 6.428917 1.323523 1.353618 11.823949 4.038531 26 C 3.734114 7.910851 9.800219 4.832860 6.781809 27 C 2.828467 6.484287 8.619855 4.832097 5.526582 28 C 4.869711 8.770758 10.742144 3.510592 7.876180 29 C 4.212442 7.503642 9.672980 3.509219 6.820187 30 C 5.063457 8.591354 10.686574 2.592142 7.895519 31 C 6.457911 9.724994 11.837629 1.163526 9.211551 32 H 3.328205 4.925857 5.930456 10.930046 2.141270 33 H 2.993763 2.716681 4.210068 9.406940 2.165316 34 H 4.016626 3.298974 3.917852 11.037261 2.202903 35 H 2.765522 5.292637 7.048868 9.271136 2.818808 36 H 4.040483 5.461304 6.744869 11.023748 2.763338 37 H 3.253652 6.375228 7.827588 10.141800 3.497078 38 H 3.752342 1.946842 4.032987 9.610952 1.930027 39 H 5.201877 3.497429 4.746830 11.360948 2.709245 40 H 7.574380 5.867552 5.268329 15.001924 4.723781 41 H 7.521090 5.170122 5.450160 13.825136 4.711448 42 H 6.398243 3.227071 2.154277 12.963066 3.905529 43 H 3.358831 7.256680 8.682486 7.738294 5.766541 44 H 7.141208 2.102703 2.149732 12.011684 4.872877 45 H 4.092684 8.336512 10.078039 5.637229 7.083520 46 H 2.453436 5.710794 7.899637 5.652770 4.732614 47 H 5.836300 9.734819 11.648385 3.492341 8.862377 48 H 4.846476 7.627463 9.845962 3.489796 7.143569 11 12 13 14 15 11 C 0.000000 12 C 2.546682 0.000000 13 C 2.520375 2.520130 0.000000 14 C 1.529673 3.905198 3.062301 0.000000 15 C 1.502836 2.890247 3.854315 2.489404 0.000000 16 C 3.161960 3.069796 1.395320 3.829339 4.484527 17 C 3.560756 3.635239 1.395825 3.612879 4.891122 18 C 3.665140 4.399813 5.860473 4.278329 2.217146 19 C 4.444673 4.370444 2.449815 4.853550 5.827027 20 C 4.740333 4.791974 2.440174 4.676878 6.151999 21 C 4.801273 2.523721 3.397677 5.989255 5.398573 22 C 3.912899 4.502041 6.153609 4.780860 2.437204 23 C 5.073503 5.062383 2.795076 5.185422 6.520916 24 C 4.924474 5.521623 6.981752 5.319390 3.577902 25 C 5.569360 3.465719 4.004523 6.468793 6.135534 26 C 6.153404 6.677849 8.288230 6.581784 4.721683 27 C 5.201088 5.751566 6.969317 5.370849 4.115883 28 C 7.343819 7.803048 9.382423 7.655378 5.969953 29 C 6.562678 7.023645 8.234870 6.637452 5.501396 30 C 7.522384 7.956489 9.361886 7.682276 6.298459 31 C 8.895616 9.278709 10.655644 8.985677 7.708719 32 H 1.094849 2.807157 2.636769 2.154826 2.114187 33 H 2.844989 1.092467 3.455169 4.186689 2.616946 34 H 2.744581 1.088823 2.861480 4.219122 3.073047 35 H 2.163801 4.186229 3.524208 1.091000 2.739887 36 H 2.169455 4.235946 2.688923 1.093223 3.442304 37 H 2.165164 4.704276 4.009025 1.093108 2.733321 38 H 3.225593 2.418408 2.703549 3.785404 3.730257 39 H 3.746271 3.881379 2.131139 3.615880 4.909149 40 H 5.160501 5.049462 3.426871 5.638281 6.476550 41 H 5.623650 5.704513 3.426417 5.381653 7.007642 42 H 4.966129 2.862363 3.706101 6.235360 5.564833 43 H 4.949660 5.362503 7.152200 5.830434 3.498188 44 H 6.418972 4.448517 4.797104 7.182588 6.978658 45 H 6.338490 6.868525 8.570508 6.879441 4.848304 46 H 4.547906 5.132892 6.108409 4.624302 3.709409 47 H 8.284927 8.716974 10.375009 8.625988 6.867828 48 H 7.028265 7.448516 8.473900 6.974897 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374505 0.000000 18 C 6.617547 6.752959 0.000000 19 C 1.385871 2.786170 7.981010 0.000000 20 C 2.761981 1.392033 8.097666 2.428493 0.000000 21 C 3.434716 4.085798 6.836630 4.141633 4.704615 22 C 6.644995 7.243900 1.373371 8.007628 8.523760 23 C 2.370335 2.387646 8.613017 1.388645 1.387829 24 C 7.877964 7.711368 1.467668 9.230114 9.087266 25 C 4.600841 4.078348 7.278248 5.195887 4.726118 26 C 9.104263 9.078701 2.508142 10.471343 10.451346 27 C 8.049835 7.462009 2.478348 9.348268 8.837513 28 C 10.290541 10.059449 3.777443 11.647644 11.442444 29 C 9.366262 8.621000 3.758392 10.644568 9.982404 30 C 10.411246 9.858270 4.267124 11.729735 11.233531 31 C 11.750878 11.067263 5.695714 13.052581 12.429814 32 H 2.752342 3.854913 4.315402 3.986002 4.827548 33 H 4.122887 4.468180 3.608199 5.446430 5.718149 34 H 2.909402 4.161699 4.706736 4.189453 5.156516 35 H 4.552786 3.812577 4.076005 5.575337 4.972176 36 H 3.365597 2.987992 5.340438 4.152755 3.839348 37 H 4.554018 4.618136 4.324385 5.523421 5.574383 38 H 3.982762 2.866871 4.859446 5.030254 4.179486 39 H 3.355116 1.084351 6.527400 3.870469 2.149242 40 H 2.154265 3.869961 8.647777 1.083840 3.414809 41 H 3.846473 2.167027 8.859437 3.404454 1.084585 42 H 3.341005 4.585386 7.105238 3.972648 5.083140 43 H 7.563329 8.279543 2.219603 8.917518 9.547999 44 H 5.482138 4.603889 7.994632 5.956666 5.138040 45 H 9.243801 9.486391 2.740758 10.615854 10.835244 46 H 7.270427 6.488544 2.665853 8.523047 7.852610 47 H 11.232246 11.096899 4.655286 12.598960 12.479096 48 H 9.693225 8.690109 4.628009 10.913340 10.014525 21 22 23 24 25 21 C 0.000000 22 C 6.852432 0.000000 23 C 4.706106 8.832957 0.000000 24 C 7.854780 2.536223 9.745176 0.000000 25 C 2.090059 7.650772 5.227168 7.997043 0.000000 26 C 8.955795 3.030487 11.059019 1.403570 9.171597 27 C 7.970815 3.767384 9.670089 1.403507 7.757209 28 C 10.001007 4.411887 12.148604 2.425140 10.004794 29 C 9.126167 4.950603 10.893097 2.425936 8.720812 30 C 10.080646 5.212375 12.076608 2.799694 9.802535 31 C 11.315178 6.617282 13.336309 4.228311 10.887315 32 H 4.795039 4.233680 4.853904 5.689022 5.923331 33 H 3.248597 3.775237 6.100905 4.623859 3.890146 34 H 2.646107 4.492317 5.140158 5.973300 4.133012 35 H 6.302389 4.871526 5.722789 4.865712 6.451098 36 H 5.959916 5.803000 4.326075 6.376545 6.414543 37 H 6.873892 4.697055 5.950525 5.372437 7.496008 38 H 3.670706 5.582526 5.076754 5.536127 3.129350 39 H 4.550587 7.209185 3.375058 7.313511 4.101189 40 H 4.632152 8.525516 2.164108 9.961932 5.930547 41 H 5.514820 9.390899 2.146723 9.749236 5.201457 42 H 1.080791 6.919738 4.795562 8.241584 3.149962 43 H 7.583012 1.081189 9.805271 2.945570 8.444657 44 H 3.135419 8.480593 5.776366 8.576724 1.081239 45 H 9.139700 2.739858 11.322069 2.164440 9.580217 46 H 7.307847 4.027909 8.748745 2.148111 6.983941 47 H 10.886779 5.077258 13.148913 3.409846 10.950306 48 H 9.424297 5.891936 11.028323 3.410982 8.788889 26 27 28 29 30 26 C 0.000000 27 C 2.417857 0.000000 28 C 1.385777 2.792129 0.000000 29 C 2.792984 1.386358 2.430744 0.000000 30 C 2.411918 2.411246 1.403297 1.402415 0.000000 31 C 3.717359 3.717369 2.451774 2.451612 1.428617 32 H 6.809951 6.134975 8.076264 7.513367 8.386575 33 H 5.729500 4.896058 6.821110 6.135359 6.998112 34 H 7.019430 6.415387 8.237873 7.728101 8.553070 35 H 6.186530 4.666711 7.125363 5.847120 6.982460 36 H 7.659970 6.345044 8.715213 7.579147 8.682709 37 H 6.508383 5.581378 7.606396 6.825593 7.747497 38 H 6.877413 5.158010 7.723262 6.233761 7.446071 39 H 8.708154 6.884632 9.579726 7.949665 9.245498 40 H 11.146497 10.187295 12.372193 11.511601 12.542558 41 H 11.136318 9.367762 12.051887 10.430968 11.733960 42 H 9.277673 8.518671 10.404960 9.732041 10.614077 43 H 2.928676 4.309758 4.260038 5.310964 5.292178 44 H 9.754128 8.186240 10.479063 9.031158 10.150513 45 H 1.085319 3.406750 2.133735 3.878166 3.390458 46 H 3.396416 1.084760 3.876794 2.149238 3.399071 47 H 2.149378 3.877322 1.085222 3.412909 2.159836 48 H 3.878283 2.150624 3.412971 1.085320 2.158841 31 32 33 34 35 31 C 0.000000 32 H 9.785416 0.000000 33 H 8.312363 3.302746 0.000000 34 H 9.915585 2.578630 1.778492 0.000000 35 H 8.222025 3.061643 4.286572 4.726381 0.000000 36 H 9.957976 2.501228 4.742559 4.521543 1.775671 37 H 9.053867 2.484252 4.905003 4.855390 1.774306 38 H 8.610666 4.033393 2.565735 3.474320 3.485852 39 H 10.385362 4.308917 4.507142 4.621757 3.493923 40 H 13.892389 4.517810 6.125562 4.662651 6.455185 41 H 12.864617 5.805862 6.569448 6.159966 5.529927 42 H 11.896520 4.723163 3.643021 2.544725 6.708879 43 H 6.626245 5.172268 4.591158 5.257728 5.934242 44 H 11.140850 6.856643 4.779906 5.184649 7.046867 45 H 4.583307 6.841646 5.946498 7.045812 6.643696 46 H 4.597783 5.564043 4.392605 5.900435 3.827588 47 H 2.673679 8.956828 7.718721 9.085588 8.140044 48 H 2.673353 8.042485 6.618500 8.252166 6.074430 36 37 38 39 40 36 H 0.000000 37 H 1.774375 0.000000 38 H 3.982360 4.821412 0.000000 39 H 3.133949 4.673380 2.395244 0.000000 40 H 4.965126 6.182210 6.007359 4.954230 0.000000 41 H 4.506754 6.275994 4.732440 2.501115 4.303206 42 H 6.193257 7.013000 4.496129 5.220226 4.226163 43 H 6.848989 5.674200 6.559674 8.263831 9.369917 44 H 7.090819 8.242084 3.648267 4.458313 6.722552 45 H 7.966470 6.706223 7.414826 9.227319 11.203440 46 H 5.521288 4.986426 4.232216 5.856266 9.412953 47 H 9.698799 8.512894 8.760427 10.642418 13.287116 48 H 7.828695 7.248141 6.315344 7.913322 11.837030 41 42 43 44 45 41 H 0.000000 42 H 5.983101 0.000000 43 H 10.433494 7.584506 0.000000 44 H 5.407137 4.167115 9.277055 0.000000 45 H 11.592265 9.340900 2.284390 10.245177 0.000000 46 H 8.338332 7.918943 4.775752 7.384197 4.298737 47 H 13.109079 11.246017 4.717409 11.433903 2.459703 48 H 10.356906 10.119729 6.330400 8.978355 4.963434 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.484850 4.307471 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867957 0.0628555 0.0601883 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.5580516878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5037682055 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000389 -0.000393 0.000705 Rot= 1.000000 0.000058 -0.000018 0.000028 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1147. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2523 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1335 231. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298398 A.U. after 8 cycles NFock= 8 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 0.000016816 0.000010194 0.000011421 2 9 -0.000068142 0.000001603 0.000011643 3 9 0.000013814 -0.000001151 0.000004024 4 8 0.000056967 0.000047670 0.000042346 5 7 -0.000016132 0.000033814 -0.000132851 6 7 -0.000043516 0.000064752 -0.000036018 7 7 0.000087601 -0.000058429 -0.000043025 8 7 -0.000071103 0.000042716 0.000064196 9 7 0.000082172 0.000003593 0.000032702 10 6 0.000006725 0.000040256 -0.000002000 11 6 0.000012132 -0.000072160 0.000046046 12 6 0.000045750 0.000071726 0.000031817 13 6 -0.000009551 -0.000031355 -0.000040664 14 6 -0.000005959 -0.000012916 -0.000024831 15 6 -0.000024307 -0.000045329 0.000008091 16 6 -0.000072337 -0.000040968 0.000010519 17 6 -0.000030599 0.000007588 -0.000036394 18 6 0.000010375 -0.000053449 0.000024015 19 6 0.000053312 -0.000001792 0.000069416 20 6 0.000013589 0.000011597 -0.000008737 21 6 -0.000020987 0.000035916 0.000023009 22 6 -0.000000968 0.000012443 -0.000022888 23 6 -0.000019238 0.000016368 -0.000021793 24 6 0.000009857 -0.000012614 0.000040896 25 6 0.000026123 -0.000085628 0.000087767 26 6 0.000045298 -0.000010812 0.000060713 27 6 0.000040977 0.000040917 -0.000127158 28 6 0.000009164 -0.000030770 0.000076465 29 6 -0.000045220 0.000013285 -0.000066371 30 6 0.000049439 -0.000001494 0.000033801 31 6 -0.000182465 -0.000002890 -0.000081064 32 1 0.000075524 0.000002294 -0.000039303 33 1 -0.000013973 0.000019076 0.000030310 34 1 0.000007264 0.000008064 -0.000034347 35 1 -0.000003742 -0.000016644 -0.000013581 36 1 0.000007497 0.000010162 0.000008256 37 1 -0.000015439 0.000015599 0.000005301 38 1 -0.000033849 -0.000025796 0.000027504 39 1 -0.000015949 -0.000000225 -0.000001550 40 1 -0.000013759 -0.000005118 0.000007938 41 1 -0.000006292 0.000002950 -0.000015438 42 1 0.000004400 0.000004251 -0.000010587 43 1 0.000008804 -0.000009710 0.000010936 44 1 0.000006987 -0.000018215 0.000006778 45 1 0.000009115 0.000014202 -0.000016230 46 1 0.000037846 0.000010161 -0.000002036 47 1 -0.000006499 -0.000009566 0.000019082 48 1 -0.000017525 0.000005832 -0.000018126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182465 RMS 0.000040690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160898 RMS 0.000035003 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.13D-06 DEPred=-2.29D-06 R= 4.93D-01 Trust test= 4.93D-01 RLast= 1.89D-02 DXMaxT set to 3.02D-01 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00355 0.00451 0.00497 0.00666 0.00908 Eigenvalues --- 0.00972 0.01179 0.01305 0.01506 0.01683 Eigenvalues --- 0.01695 0.01752 0.01777 0.01790 0.01982 Eigenvalues --- 0.02049 0.02062 0.02123 0.02129 0.02132 Eigenvalues --- 0.02166 0.02169 0.02175 0.02190 0.02197 Eigenvalues --- 0.02202 0.02217 0.02220 0.02236 0.02245 Eigenvalues --- 0.02257 0.02275 0.02442 0.02486 0.02546 Eigenvalues --- 0.02589 0.02621 0.02701 0.03968 0.04893 Eigenvalues --- 0.05058 0.05469 0.05621 0.05666 0.05733 Eigenvalues --- 0.05953 0.06426 0.07383 0.09104 0.12671 Eigenvalues --- 0.14032 0.15855 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16007 0.16020 0.16073 0.16151 0.16876 Eigenvalues --- 0.17183 0.18639 0.19709 0.21861 0.22235 Eigenvalues --- 0.22487 0.22655 0.23324 0.23605 0.23909 Eigenvalues --- 0.24107 0.24464 0.24532 0.24885 0.24992 Eigenvalues --- 0.24999 0.25000 0.25140 0.25283 0.27284 Eigenvalues --- 0.27462 0.27717 0.28679 0.29244 0.29471 Eigenvalues --- 0.30145 0.32196 0.32747 0.34166 0.34409 Eigenvalues --- 0.34451 0.34494 0.34626 0.34801 0.35247 Eigenvalues --- 0.35331 0.35345 0.35393 0.35436 0.35496 Eigenvalues --- 0.35563 0.35753 0.35880 0.35893 0.36069 Eigenvalues --- 0.36620 0.39363 0.41144 0.41561 0.42211 Eigenvalues --- 0.42777 0.42895 0.44606 0.45256 0.46191 Eigenvalues --- 0.46485 0.46636 0.47341 0.47378 0.47619 Eigenvalues --- 0.47713 0.47975 0.48951 0.50889 0.51856 Eigenvalues --- 0.52611 0.52997 0.55283 0.56191 0.60129 Eigenvalues --- 0.62139 0.65134 1.25719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.20706980D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14128 0.30636 -0.13470 -0.24216 -0.03687 RFO-DIIS coefs: -0.01122 -0.02269 Iteration 1 RMS(Cart)= 0.00379944 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000556 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 3.30523 0.00001 -0.00025 0.00013 -0.00011 3.30512 R2 3.23617 -0.00001 0.00005 -0.00003 0.00003 3.23620 R3 2.55774 -0.00001 -0.00007 0.00001 -0.00005 2.55769 R4 2.53754 -0.00001 0.00010 -0.00006 0.00003 2.53757 R5 2.66322 -0.00003 0.00005 -0.00005 -0.00000 2.66322 R6 1.84558 -0.00002 0.00006 -0.00003 0.00002 1.84560 R7 2.55292 -0.00008 -0.00004 0.00002 -0.00001 2.55291 R8 2.73028 -0.00004 0.00015 -0.00016 -0.00001 2.73028 R9 2.53359 0.00005 -0.00006 0.00004 -0.00002 2.53356 R10 2.45217 0.00003 0.00002 0.00002 0.00003 2.45220 R11 2.59986 0.00005 -0.00019 0.00017 -0.00002 2.59984 R12 2.50110 -0.00000 0.00004 -0.00004 -0.00000 2.50109 R13 2.50234 -0.00005 -0.00003 0.00003 -0.00001 2.50233 R14 2.55797 0.00004 -0.00016 0.00015 -0.00002 2.55795 R15 2.19875 0.00006 -0.00006 0.00006 -0.00001 2.19874 R16 2.94128 0.00008 -0.00045 0.00048 0.00003 2.94131 R17 2.92862 0.00004 -0.00007 0.00005 -0.00002 2.92860 R18 2.89424 0.00016 -0.00037 0.00055 0.00018 2.89442 R19 2.89066 0.00002 -0.00013 0.00020 0.00007 2.89073 R20 2.83995 -0.00001 0.00006 -0.00001 0.00005 2.84000 R21 2.06896 -0.00007 0.00017 -0.00021 -0.00004 2.06892 R22 2.06446 -0.00001 0.00001 -0.00001 -0.00000 2.06446 R23 2.05758 -0.00004 0.00009 -0.00011 -0.00003 2.05755 R24 2.63677 0.00013 -0.00005 0.00022 0.00017 2.63694 R25 2.63773 0.00007 -0.00025 0.00023 -0.00002 2.63771 R26 2.06169 0.00000 -0.00006 0.00003 -0.00002 2.06167 R27 2.06589 -0.00001 0.00007 -0.00008 -0.00001 2.06588 R28 2.06567 -0.00002 0.00004 -0.00005 -0.00002 2.06566 R29 2.61892 -0.00004 0.00005 -0.00008 -0.00003 2.61889 R30 2.63056 -0.00001 0.00009 -0.00006 0.00003 2.63059 R31 2.04913 -0.00001 0.00002 -0.00003 -0.00000 2.04912 R32 2.59529 -0.00001 0.00006 -0.00006 0.00001 2.59530 R33 2.77349 0.00004 -0.00006 0.00012 0.00006 2.77355 R34 2.62416 0.00004 -0.00007 0.00010 0.00003 2.62419 R35 2.04816 0.00001 -0.00004 0.00005 0.00001 2.04817 R36 2.62262 0.00000 -0.00011 0.00005 -0.00006 2.62256 R37 2.04957 0.00002 -0.00006 0.00007 0.00001 2.04958 R38 2.04240 -0.00002 0.00002 -0.00002 0.00000 2.04240 R39 2.04315 0.00001 -0.00005 0.00006 0.00001 2.04316 R40 2.65236 0.00005 -0.00010 0.00012 0.00002 2.65238 R41 2.65224 0.00013 -0.00028 0.00037 0.00009 2.65234 R42 2.04325 -0.00002 0.00000 -0.00000 -0.00000 2.04324 R43 2.61874 -0.00004 0.00004 -0.00011 -0.00006 2.61868 R44 2.05096 -0.00002 0.00006 -0.00005 0.00001 2.05096 R45 2.61984 -0.00006 0.00014 -0.00017 -0.00004 2.61980 R46 2.04990 -0.00003 0.00008 -0.00011 -0.00003 2.04987 R47 2.65185 0.00009 -0.00018 0.00025 0.00007 2.65192 R48 2.05077 0.00001 -0.00001 0.00002 0.00002 2.05079 R49 2.65018 0.00004 -0.00012 0.00012 -0.00000 2.65018 R50 2.05096 0.00002 -0.00003 0.00006 0.00003 2.05098 R51 2.69970 -0.00007 0.00017 -0.00020 -0.00003 2.69967 A1 1.56213 0.00000 -0.00001 0.00006 0.00005 1.56218 A2 1.85998 -0.00008 -0.00012 -0.00009 -0.00020 1.85978 A3 2.09150 -0.00007 0.00015 -0.00014 0.00001 2.09151 A4 1.91255 0.00007 -0.00009 0.00019 0.00011 1.91266 A5 2.26689 0.00000 -0.00001 -0.00003 -0.00004 2.26685 A6 1.95524 -0.00002 0.00001 0.00002 0.00003 1.95527 A7 1.79133 -0.00009 -0.00002 -0.00008 -0.00009 1.79123 A8 1.79088 -0.00008 -0.00009 0.00012 0.00002 1.79090 A9 1.87948 -0.00001 -0.00035 0.00005 -0.00030 1.87918 A10 1.90114 -0.00007 0.00015 -0.00052 -0.00036 1.90078 A11 1.93575 0.00001 0.00012 -0.00013 -0.00001 1.93575 A12 1.92235 0.00005 0.00033 0.00000 0.00033 1.92268 A13 1.90948 -0.00001 -0.00007 0.00041 0.00033 1.90982 A14 1.91538 0.00003 -0.00018 0.00018 -0.00001 1.91537 A15 1.94113 -0.00001 -0.00036 0.00035 -0.00001 1.94112 A16 1.94633 -0.00001 0.00009 -0.00008 0.00001 1.94635 A17 1.85749 0.00002 0.00018 0.00005 0.00024 1.85774 A18 1.92594 0.00001 -0.00003 0.00003 -0.00000 1.92593 A19 1.90689 -0.00002 -0.00002 -0.00012 -0.00014 1.90675 A20 1.88357 -0.00000 0.00016 -0.00026 -0.00010 1.88347 A21 1.91744 -0.00005 0.00021 -0.00037 -0.00016 1.91728 A22 1.90175 -0.00001 0.00012 -0.00016 -0.00004 1.90171 A23 1.88262 0.00003 -0.00017 0.00015 -0.00002 1.88260 A24 1.89958 0.00003 -0.00002 0.00021 0.00019 1.89977 A25 1.95517 0.00001 -0.00027 0.00020 -0.00007 1.95510 A26 1.90663 -0.00001 0.00014 -0.00004 0.00010 1.90673 A27 2.14201 0.00012 -0.00033 0.00042 0.00009 2.14210 A28 2.10639 -0.00007 0.00018 -0.00025 -0.00007 2.10632 A29 2.03474 -0.00005 0.00016 -0.00018 -0.00002 2.03472 A30 1.92314 0.00004 -0.00018 0.00025 0.00007 1.92321 A31 1.92866 -0.00002 -0.00005 0.00002 -0.00003 1.92862 A32 1.92284 -0.00002 0.00012 -0.00014 -0.00001 1.92283 A33 1.89841 -0.00001 0.00003 -0.00002 0.00000 1.89841 A34 1.89641 -0.00000 0.00000 -0.00001 -0.00001 1.89640 A35 1.89369 0.00001 0.00008 -0.00010 -0.00001 1.89368 A36 1.98373 0.00000 0.00005 -0.00009 -0.00003 1.98369 A37 2.12099 0.00002 0.00015 0.00002 0.00016 2.12115 A38 2.17843 -0.00003 -0.00021 0.00008 -0.00013 2.17830 A39 2.08168 0.00008 -0.00013 0.00028 0.00015 2.08184 A40 2.04617 -0.00009 0.00024 -0.00035 -0.00010 2.04607 A41 2.15531 0.00000 -0.00011 0.00006 -0.00005 2.15526 A42 2.13205 0.00003 -0.00008 0.00012 0.00004 2.13210 A43 2.05816 -0.00000 0.00004 -0.00002 0.00002 2.05818 A44 2.09295 -0.00003 0.00004 -0.00010 -0.00006 2.09288 A45 2.00226 -0.00000 -0.00001 0.00001 -0.00001 2.00225 A46 2.07475 0.00006 -0.00019 0.00027 0.00008 2.07483 A47 2.20609 -0.00006 0.00021 -0.00027 -0.00007 2.20602 A48 2.04850 0.00001 0.00001 0.00002 0.00002 2.04852 A49 2.11118 0.00000 -0.00002 0.00003 0.00000 2.11118 A50 2.12351 -0.00001 0.00001 -0.00004 -0.00003 2.12348 A51 2.06627 -0.00001 0.00001 -0.00004 -0.00004 2.06623 A52 2.12221 0.00000 -0.00004 0.00003 -0.00000 2.12221 A53 2.09471 0.00000 0.00003 0.00001 0.00004 2.09475 A54 1.92659 0.00000 0.00013 -0.00021 -0.00008 1.92651 A55 2.14140 0.00000 0.00015 -0.00001 0.00014 2.14154 A56 2.21515 -0.00000 -0.00028 0.00021 -0.00006 2.21509 A57 1.92141 0.00001 -0.00004 0.00000 -0.00004 1.92137 A58 2.10910 -0.00001 -0.00003 0.00003 -0.00001 2.10909 A59 2.25260 -0.00000 0.00007 -0.00002 0.00005 2.25265 A60 2.06871 -0.00001 -0.00006 0.00001 -0.00004 2.06867 A61 2.08498 -0.00001 0.00003 -0.00003 0.00000 2.08498 A62 2.12950 0.00001 0.00002 0.00002 0.00004 2.12954 A63 2.12458 -0.00007 0.00028 -0.00036 -0.00009 2.12449 A64 2.08279 0.00005 -0.00015 0.00023 0.00008 2.08287 A65 2.07582 0.00002 -0.00013 0.00013 0.00001 2.07582 A66 2.00321 0.00010 0.00008 -0.00004 0.00004 2.00325 A67 2.12268 -0.00006 0.00002 -0.00008 -0.00006 2.12262 A68 2.15728 -0.00004 -0.00009 0.00011 0.00002 2.15730 A69 2.10807 -0.00002 0.00008 -0.00009 -0.00002 2.10805 A70 2.09954 0.00002 -0.00006 0.00010 0.00004 2.09958 A71 2.07550 -0.00000 -0.00002 -0.00000 -0.00002 2.07548 A72 2.10857 0.00000 -0.00001 0.00001 0.00001 2.10858 A73 2.07380 0.00002 -0.00012 0.00016 0.00004 2.07385 A74 2.10080 -0.00003 0.00012 -0.00018 -0.00005 2.10075 A75 2.08938 -0.00002 0.00014 -0.00013 0.00001 2.08938 A76 2.10127 -0.00001 0.00008 -0.00013 -0.00005 2.10122 A77 2.09252 0.00004 -0.00022 0.00026 0.00004 2.09256 A78 2.08879 -0.00004 0.00021 -0.00024 -0.00003 2.08876 A79 2.10233 0.00000 -0.00001 -0.00001 -0.00002 2.10231 A80 2.09206 0.00004 -0.00020 0.00025 0.00005 2.09211 A81 2.09572 0.00006 -0.00029 0.00032 0.00003 2.09574 A82 2.09331 0.00000 0.00015 -0.00008 0.00007 2.09338 A83 2.09416 -0.00007 0.00014 -0.00024 -0.00010 2.09406 A84 3.14340 -0.00015 0.00025 -0.00486 -0.00462 3.13878 A85 3.14132 -0.00000 0.00007 -0.00019 -0.00012 3.14120 D1 0.00532 -0.00001 -0.00016 0.00008 -0.00008 0.00524 D2 -3.12638 -0.00001 0.00055 -0.00064 -0.00008 -3.12646 D3 -0.00428 -0.00000 0.00027 -0.00032 -0.00005 -0.00433 D4 3.12527 0.00001 -0.00007 0.00025 0.00018 3.12545 D5 -2.85210 -0.00002 -0.00096 0.00019 -0.00077 -2.85287 D6 -0.76755 -0.00000 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-0.00005 -0.00226 D25 3.13214 0.00000 0.00005 0.00001 0.00006 3.13220 D26 0.01786 0.00001 -0.00036 0.00055 0.00019 0.01805 D27 -3.13315 -0.00000 0.00008 -0.00027 -0.00019 -3.13334 D28 -0.00966 -0.00001 0.00004 -0.00012 -0.00009 -0.00974 D29 3.13934 -0.00001 0.00028 -0.00047 -0.00019 3.13915 D30 -0.93383 -0.00004 -0.00255 -0.00034 -0.00288 -0.93671 D31 1.22415 -0.00004 -0.00279 -0.00010 -0.00288 1.22127 D32 -3.00905 -0.00003 -0.00244 -0.00041 -0.00285 -3.01190 D33 -3.00482 0.00001 -0.00271 0.00026 -0.00246 -3.00728 D34 -0.84685 0.00002 -0.00296 0.00050 -0.00246 -0.84931 D35 1.20314 0.00003 -0.00261 0.00018 -0.00243 1.20071 D36 1.17158 -0.00005 -0.00265 -0.00023 -0.00287 1.16871 D37 -2.95363 -0.00004 -0.00289 0.00001 -0.00287 -2.95650 D38 -0.90364 -0.00003 -0.00254 -0.00030 -0.00284 -0.90649 D39 1.23684 -0.00002 -0.00115 -0.00010 -0.00124 1.23560 D40 -0.84409 0.00001 -0.00140 0.00019 -0.00122 -0.84530 D41 -2.95427 -0.00001 -0.00139 -0.00003 -0.00142 -2.95570 D42 -2.98867 -0.00004 -0.00128 -0.00034 -0.00163 -2.99030 D43 1.21359 -0.00002 -0.00154 -0.00006 -0.00160 1.21199 D44 -0.89660 -0.00003 -0.00153 -0.00028 -0.00181 -0.89841 D45 -0.88544 -0.00001 -0.00128 0.00028 -0.00100 -0.88644 D46 -2.96636 0.00002 -0.00154 0.00056 -0.00098 -2.96734 D47 1.20663 0.00001 -0.00153 0.00035 -0.00118 1.20545 D48 -3.05747 0.00002 0.00003 0.00028 0.00031 -3.05716 D49 0.07298 0.00002 0.00028 -0.00027 0.00001 0.07299 D50 1.15495 0.00003 0.00043 0.00004 0.00047 1.15542 D51 -1.99778 0.00003 0.00067 -0.00051 0.00017 -1.99762 D52 -0.95607 -0.00004 0.00018 -0.00033 -0.00015 -0.95621 D53 2.17439 -0.00004 0.00043 -0.00088 -0.00045 2.17393 D54 1.11555 -0.00000 -0.00035 0.00032 -0.00003 1.11552 D55 -0.98294 -0.00001 -0.00023 0.00018 -0.00005 -0.98299 D56 -3.07535 0.00000 -0.00038 0.00037 -0.00001 -3.07536 D57 -1.05401 0.00000 -0.00018 0.00015 -0.00004 -1.05405 D58 3.13069 -0.00000 -0.00007 0.00000 -0.00006 3.13063 D59 1.03828 0.00001 -0.00022 0.00020 -0.00002 1.03826 D60 -3.12226 0.00001 -0.00034 0.00052 0.00017 -3.12209 D61 1.06244 0.00000 -0.00022 0.00037 0.00015 1.06259 D62 -1.02998 0.00002 -0.00037 0.00057 0.00020 -1.02978 D63 1.88149 0.00001 -0.00131 -0.00001 -0.00132 1.88017 D64 -1.24906 0.00001 -0.00052 -0.00081 -0.00133 -1.25039 D65 -2.23513 -0.00000 -0.00173 0.00041 -0.00132 -2.23646 D66 0.91750 0.00000 -0.00094 -0.00039 -0.00133 0.91617 D67 -0.15268 -0.00002 -0.00168 0.00012 -0.00156 -0.15424 D68 2.99996 -0.00001 -0.00089 -0.00068 -0.00157 2.99839 D69 -0.00717 0.00001 -0.00025 0.00007 -0.00017 -0.00734 D70 3.12649 -0.00001 -0.00001 -0.00029 -0.00031 3.12618 D71 -3.13805 0.00001 -0.00048 0.00060 0.00012 -3.13793 D72 -0.00439 -0.00000 -0.00025 0.00024 -0.00001 -0.00440 D73 -3.12868 0.00001 0.00004 0.00021 0.00025 -3.12843 D74 0.01946 0.00000 0.00014 0.00016 0.00030 0.01975 D75 0.00243 0.00000 0.00027 -0.00031 -0.00004 0.00240 D76 -3.13262 -0.00000 0.00037 -0.00036 0.00001 -3.13261 D77 3.13672 -0.00001 0.00027 -0.00038 -0.00011 3.13661 D78 -0.00249 -0.00001 0.00021 -0.00032 -0.00011 -0.00261 D79 0.00291 0.00000 0.00005 -0.00002 0.00002 0.00294 D80 -3.13630 0.00000 -0.00002 0.00004 0.00002 -3.13628 D81 0.00082 0.00000 -0.00008 0.00016 0.00007 0.00090 D82 -3.14087 0.00000 -0.00012 0.00013 0.00002 -3.14085 D83 3.13575 0.00000 -0.00018 0.00021 0.00002 3.13577 D84 -0.00595 0.00000 -0.00021 0.00018 -0.00003 -0.00598 D85 0.00268 0.00001 -0.00033 0.00050 0.00017 0.00284 D86 -3.12560 0.00000 0.00004 -0.00013 -0.00009 -3.12569 D87 3.12983 0.00001 -0.00002 0.00027 0.00025 3.13007 D88 0.00155 -0.00000 0.00035 -0.00035 -0.00001 0.00154 D89 -2.95996 -0.00002 -0.00074 -0.00075 -0.00149 -2.96145 D90 0.18369 -0.00002 -0.00078 -0.00060 -0.00138 0.18230 D91 0.19661 -0.00001 -0.00106 -0.00052 -0.00157 0.19504 D92 -2.94292 -0.00001 -0.00110 -0.00037 -0.00147 -2.94439 D93 -3.14074 -0.00000 0.00004 -0.00002 0.00002 -3.14072 D94 0.00066 0.00000 0.00016 -0.00014 0.00001 0.00067 D95 -0.00155 -0.00000 0.00011 -0.00008 0.00002 -0.00152 D96 3.13985 -0.00000 0.00022 -0.00020 0.00002 3.13987 D97 3.13895 0.00000 -0.00002 -0.00004 -0.00006 3.13889 D98 -0.00245 -0.00000 -0.00014 0.00008 -0.00006 -0.00251 D99 -0.00254 0.00000 0.00001 -0.00002 -0.00001 -0.00255 D100 3.13924 -0.00000 -0.00011 0.00010 -0.00000 3.13924 D101 -3.13130 -0.00000 -0.00008 0.00005 -0.00003 -3.13132 D102 0.02334 -0.00000 -0.00001 -0.00012 -0.00013 0.02322 D103 0.00825 -0.00000 -0.00004 -0.00010 -0.00013 0.00811 D104 -3.12030 -0.00000 0.00004 -0.00027 -0.00023 -3.12053 D105 3.13311 0.00000 0.00005 -0.00003 0.00002 3.13313 D106 -0.00485 0.00000 -0.00001 0.00002 0.00001 -0.00484 D107 -0.00648 0.00000 0.00000 0.00012 0.00012 -0.00636 D108 3.13874 0.00000 -0.00006 0.00017 0.00011 3.13886 D109 -0.00449 0.00000 0.00004 0.00003 0.00006 -0.00443 D110 -3.13956 -0.00000 0.00004 -0.00006 -0.00002 -3.13958 D111 3.12423 0.00000 -0.00004 0.00020 0.00016 3.12439 D112 -0.01084 0.00000 -0.00004 0.00011 0.00008 -0.01076 D113 0.00100 -0.00000 0.00002 -0.00007 -0.00004 0.00096 D114 -3.13830 0.00000 -0.00004 0.00003 -0.00001 -3.13830 D115 3.13890 -0.00000 0.00009 -0.00012 -0.00003 3.13887 D116 -0.00039 -0.00000 0.00002 -0.00002 0.00000 -0.00039 D117 -0.00113 0.00000 -0.00001 0.00002 0.00002 -0.00111 D118 -3.13984 -0.00000 0.00007 -0.00009 -0.00002 -3.13986 D119 3.13398 0.00000 -0.00001 0.00011 0.00010 3.13408 D120 -0.00474 0.00000 0.00007 -0.00001 0.00006 -0.00468 D121 0.00286 0.00000 -0.00002 -0.00001 -0.00003 0.00283 D122 3.14158 0.00000 -0.00010 0.00011 0.00001 3.14159 D123 -3.14101 -0.00000 0.00004 -0.00010 -0.00007 -3.14108 D124 -0.00230 -0.00000 -0.00004 0.00001 -0.00003 -0.00233 Item Value Threshold Converged? Maximum Force 0.000161 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.015407 0.000006 NO RMS Displacement 0.003799 0.000004 NO Predicted change in Energy=-1.092062D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762316 -1.634055 2.627684 2 9 0 -3.561974 -1.017092 1.752456 3 9 0 -6.954089 -0.905129 -1.478708 4 8 0 -0.769887 0.274044 -1.203881 5 7 0 -2.137175 1.986532 0.762204 6 7 0 1.556106 -1.069046 0.258101 7 7 0 -1.852552 2.695868 -0.351740 8 7 0 -3.725705 3.484950 0.625124 9 7 0 8.613675 0.931702 -1.742552 10 6 0 -1.497736 -0.216911 -0.101443 11 6 0 -0.873359 -1.583119 0.306285 12 6 0 -1.381151 0.793793 1.067577 13 6 0 -2.971675 -0.418918 -0.465699 14 6 0 -0.803227 -2.537876 -0.886833 15 6 0 0.489255 -1.406662 0.915170 16 6 0 -3.934102 -0.802889 0.468897 17 6 0 -3.417954 -0.208771 -1.771447 18 6 0 2.655847 -0.964855 1.078147 19 6 0 -5.274446 -0.972951 0.160431 20 6 0 -4.752726 -0.368325 -2.133011 21 6 0 -3.260729 2.458728 1.320903 22 6 0 2.412312 -1.234600 2.402566 23 6 0 -5.660524 -0.748019 -1.154379 24 6 0 3.942699 -0.572132 0.491698 25 6 0 -2.833962 3.583108 -0.388489 26 6 0 5.140391 -0.652091 1.219144 27 6 0 3.981060 -0.101301 -0.829974 28 6 0 6.343017 -0.264644 0.650058 29 6 0 5.178320 0.287297 -1.410916 30 6 0 6.366965 0.208626 -0.670847 31 6 0 7.604365 0.607362 -1.263093 32 1 0 -1.531352 -2.008653 1.070882 33 1 0 -0.330454 1.063161 1.197802 34 1 0 -1.765120 0.384709 2.000703 35 1 0 -0.135013 -2.137557 -1.650698 36 1 0 -1.795158 -2.676759 -1.324904 37 1 0 -0.425385 -3.512714 -0.567781 38 1 0 -0.985045 1.223749 -1.278790 39 1 0 -2.686682 0.082023 -2.517431 40 1 0 -5.988517 -1.267823 0.920614 41 1 0 -5.089371 -0.203231 -3.150729 42 1 0 -3.687953 2.036802 2.219551 43 1 0 3.095831 -1.209678 3.239922 44 1 0 -2.897728 4.325682 -1.171812 45 1 0 5.139078 -1.031327 2.236052 46 1 0 3.054718 -0.042691 -1.391335 47 1 0 7.265580 -0.330883 1.217698 48 1 0 5.200810 0.653384 -2.432397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454903 0.000000 3 F 8.771357 4.686085 0.000000 4 O 4.546359 4.266463 6.301613 0.000000 5 N 4.999572 3.468776 6.048640 2.944075 0.000000 6 N 2.562082 5.332030 8.687162 3.058026 4.819854 7 N 5.870497 4.597372 6.345306 2.786312 1.350940 8 N 7.096253 4.643928 5.841350 4.732022 2.188031 9 N 9.344833 12.816369 15.677972 9.421991 11.089059 10 C 3.816317 2.887613 5.669417 1.409315 2.451515 11 C 2.840233 3.104907 6.373472 2.395906 3.814118 12 C 3.594834 2.916222 6.358265 2.409005 1.444801 13 C 4.998827 2.372019 4.137899 2.423423 2.826716 14 C 3.952170 4.109662 6.391344 2.829934 4.996900 15 C 1.748992 4.155150 7.834894 2.983386 4.293634 16 C 5.235222 1.353471 3.594988 3.737677 3.331042 17 C 6.233655 3.618289 3.615918 2.750909 3.588751 18 C 2.536603 6.254496 9.944442 4.298625 5.637691 19 C 6.554914 2.338600 2.347888 4.869024 4.354669 20 C 7.394727 4.115294 2.358446 4.139919 4.557272 21 C 5.885868 3.515438 5.726627 4.165533 1.340704 22 C 1.712522 6.013490 10.144077 5.040720 5.810706 23 C 7.506126 3.595274 1.342827 4.996538 4.854384 24 C 3.975545 7.622836 11.078509 5.079318 6.601879 25 C 7.017786 5.125962 6.189370 3.984366 2.087741 26 C 4.702741 8.726328 12.394308 6.454468 7.754616 27 C 4.966392 8.025272 10.983828 4.780397 6.657843 28 C 6.077048 9.994514 13.481649 7.370256 8.774623 29 C 6.285139 9.386218 12.191054 5.951824 7.818331 30 C 6.759281 10.293621 13.391921 7.157029 8.805395 31 C 8.183870 11.679876 14.638397 8.381092 10.044975 32 H 2.797297 2.360332 6.092967 3.311357 4.052630 33 H 3.242482 3.883017 7.410156 2.565908 2.075234 34 H 3.294913 2.292457 6.379293 3.357393 2.058674 35 H 4.400371 4.957919 6.931684 2.533482 5.180622 36 H 4.821914 3.917433 5.456821 3.126191 5.120476 37 H 3.892427 4.631396 7.088953 3.855235 5.911073 38 H 5.145956 4.566222 6.340471 0.976649 2.464731 39 H 6.427497 4.495122 4.501575 2.331606 3.832116 40 H 6.972945 2.577389 2.611632 5.841654 5.044676 41 H 8.347429 5.199667 2.601055 4.761927 5.368572 42 H 5.783309 3.091976 5.744539 4.831388 2.128685 43 H 2.449535 6.824662 11.106714 6.073927 6.613561 44 H 7.959306 6.126809 6.626434 4.576516 3.128974 45 H 4.435392 8.714493 12.651484 6.960819 8.013960 46 H 4.892859 7.390095 10.046275 3.842274 5.975887 47 H 6.780764 10.862448 14.484452 8.414197 9.694827 48 H 7.108941 9.853420 12.291462 6.107567 8.113494 6 7 8 9 10 6 N 0.000000 7 N 5.115215 0.000000 8 N 6.983632 2.255131 0.000000 9 N 7.603610 10.704604 12.821281 0.000000 10 C 3.190824 2.944965 4.381269 10.307918 0.000000 11 C 2.483725 4.438642 5.824334 10.026259 1.556475 12 C 3.571120 2.419622 3.596530 10.383274 1.549749 13 C 4.631129 3.311693 4.122941 11.733493 1.531661 14 C 3.005792 5.364651 6.863041 10.072153 2.546775 15 C 1.297649 4.890795 6.463582 8.862145 2.529258 16 C 5.500696 4.153022 4.295742 12.858694 2.569930 17 C 5.440625 3.592071 4.413824 12.085594 2.544841 18 C 1.375777 5.980897 7.792959 6.859226 4.382135 19 C 6.831926 5.043006 4.742090 14.146694 3.860533 20 C 6.783052 4.579652 4.848692 13.435148 3.839942 21 C 6.064374 2.199302 1.324176 12.357913 3.505746 22 C 2.315001 6.420580 7.944099 7.767352 4.753339 23 C 7.360564 5.196656 4.982788 14.384719 4.326609 24 C 2.448943 6.706426 8.676528 5.391790 5.484190 25 C 6.429099 1.323522 1.353607 11.828432 4.038321 26 C 3.734241 7.910610 9.801817 4.831537 6.782187 27 C 2.828576 6.487210 8.623963 4.833323 5.528231 28 C 4.869826 8.771292 10.744265 3.508805 7.876829 29 C 4.212567 7.507078 9.677402 3.510969 6.821926 30 C 5.063572 8.593524 10.689987 2.592121 7.896761 31 C 6.458004 9.727574 11.841299 1.163522 9.212876 32 H 3.328043 4.925398 5.932417 10.930813 2.141453 33 H 2.998075 2.717277 4.209602 9.415965 2.165449 34 H 4.022512 3.298952 3.917602 11.046743 2.202830 35 H 2.764979 5.291429 7.048760 9.271910 2.818880 36 H 4.040001 5.460354 6.745094 11.024482 2.763362 37 H 3.252675 6.374164 7.828310 10.140883 3.497102 38 H 3.751851 1.943997 4.031022 9.614353 1.929896 39 H 5.199017 3.495451 4.747119 11.358717 2.709234 40 H 7.576263 5.868213 5.272237 15.005144 4.723995 41 H 7.518784 5.168763 5.451544 13.821884 4.711493 42 H 6.402634 3.227166 2.154242 12.971104 3.906825 43 H 3.358837 7.255330 8.683896 7.736741 5.766382 44 H 7.140334 2.102666 2.149733 12.014875 4.872454 45 H 4.092848 8.334959 10.078503 5.635210 7.083394 46 H 2.453545 5.715047 7.904714 5.654625 4.734872 47 H 5.836421 9.734715 11.649896 3.489206 8.862778 48 H 4.846588 7.632221 9.851339 3.492992 7.145718 11 12 13 14 15 11 C 0.000000 12 C 2.546984 0.000000 13 C 2.520765 2.520192 0.000000 14 C 1.529710 3.905603 3.060965 0.000000 15 C 1.502863 2.891997 3.854929 2.489452 0.000000 16 C 3.162808 3.070076 1.395410 3.827606 4.486624 17 C 3.561007 3.635073 1.395817 3.611658 4.890720 18 C 3.665148 4.403443 5.860931 4.277936 2.217177 19 C 4.445576 4.370588 2.449846 4.851552 5.829065 20 C 4.740821 4.791848 2.440212 4.675303 6.152067 21 C 4.802656 2.523687 3.399462 5.989947 5.400763 22 C 3.912990 4.504102 6.154641 4.781043 2.437232 23 C 5.074237 5.062341 2.795084 5.183484 6.522011 24 C 4.924519 5.526370 6.982024 5.318676 3.577994 25 C 5.569253 3.465699 4.005139 6.468283 6.135235 26 C 6.153479 6.681621 8.288467 6.581635 4.721741 27 C 5.201179 5.758056 6.969513 5.369315 4.116090 28 C 7.343884 7.807520 9.382547 7.654960 5.970009 29 C 6.562778 7.030372 8.234962 6.635900 5.501591 30 C 7.522462 7.962276 9.361950 7.681249 6.298578 31 C 8.895670 9.284733 10.655595 8.984525 7.708820 32 H 1.094825 2.806470 2.638725 2.154737 2.114118 33 H 2.844705 1.092466 3.455408 4.187683 2.617600 34 H 2.745658 1.088809 2.860896 4.219551 3.077271 35 H 2.163871 4.187444 3.522016 1.090988 2.740000 36 H 2.169456 4.235575 2.687057 1.093216 3.442328 37 H 2.165181 4.704666 4.008190 1.093099 2.733343 38 H 3.225437 2.418099 2.702993 3.786359 3.729086 39 H 3.746226 3.881148 2.131142 3.615262 4.907699 40 H 5.161555 5.049720 3.426928 5.636234 6.479262 41 H 5.624037 5.704302 3.426448 5.380225 7.007200 42 H 4.968536 2.862420 3.708663 6.236902 5.568476 43 H 4.949762 5.364358 7.153429 5.830683 3.498215 44 H 6.418471 4.448495 4.797425 7.181683 6.977601 45 H 6.338602 6.870938 8.570812 6.879905 4.848346 46 H 4.548035 5.140320 6.108663 4.622144 3.709715 47 H 8.284992 8.720859 10.375113 8.625863 6.867853 48 H 7.028361 7.455988 8.473916 6.972903 6.135858 16 17 18 19 20 16 C 0.000000 17 C 2.374559 0.000000 18 C 6.620034 6.751511 0.000000 19 C 1.385855 2.786161 7.983221 0.000000 20 C 2.762050 1.392050 8.096564 2.428506 0.000000 21 C 3.437657 4.086918 6.840009 4.144655 4.706146 22 C 6.648491 7.243391 1.373374 8.011360 8.524064 23 C 2.370352 2.387610 8.613548 1.388660 1.387799 24 C 7.880214 7.709285 1.467700 9.231802 9.085211 25 C 4.602433 4.078231 7.278255 5.197591 4.726398 26 C 9.106703 9.076642 2.508119 10.473426 10.449461 27 C 8.051652 7.459446 2.478476 9.349069 8.834492 28 C 10.292798 10.057005 3.777403 11.649329 11.439918 29 C 9.367948 8.618120 3.758482 10.645078 9.978825 30 C 10.413173 9.855464 4.267135 11.730712 11.230242 31 C 11.752651 11.064176 5.695709 13.053259 12.426038 32 H 2.754898 3.857160 4.315345 3.989030 4.830410 33 H 4.123072 4.468434 3.611809 5.446554 5.718388 34 H 2.908831 4.160912 4.713532 4.188700 5.155622 35 H 4.550506 3.809527 4.075625 5.572277 4.968509 36 H 3.362172 2.987279 5.340104 4.149053 3.837854 37 H 4.552906 4.617393 4.323731 5.522145 5.573420 38 H 3.982287 2.865985 4.858110 5.029494 4.178495 39 H 3.355187 1.084348 6.524319 3.870458 2.149217 40 H 2.154259 3.869959 8.651106 1.083847 3.414806 41 H 3.846548 2.167045 8.857306 3.404483 1.084590 42 H 3.345029 4.587326 7.110312 3.976877 5.085585 43 H 7.567299 8.279192 2.219638 8.921930 9.548619 44 H 5.483451 4.603418 7.993390 5.958118 5.137959 45 H 9.246493 9.484695 2.740730 10.618526 10.834024 46 H 7.272000 6.485950 2.666051 8.523400 7.849351 47 H 11.234606 11.094494 4.655216 12.600886 12.476712 48 H 9.694579 8.686959 4.628116 10.913236 10.010315 21 22 23 24 25 21 C 0.000000 22 C 6.855221 0.000000 23 C 4.708424 8.835117 0.000000 24 C 7.858948 2.536211 9.744865 0.000000 25 C 2.090068 7.650078 5.228260 7.997742 0.000000 26 C 8.959149 3.030217 11.059049 1.403580 9.171242 27 C 7.976436 3.767579 9.668693 1.403556 7.759788 28 C 10.004934 4.411636 12.148029 2.425108 10.005034 29 C 9.132113 4.950718 10.891199 2.425967 8.723783 30 C 10.085758 5.212298 12.075159 2.799671 9.804280 31 C 11.320550 6.617196 13.334397 4.228272 10.889383 32 H 4.796952 4.233796 4.857061 5.688962 5.924049 33 H 3.247964 3.775438 6.101047 4.629536 3.890245 34 H 2.645851 4.498288 5.139239 5.980957 4.132846 35 H 6.302883 4.871667 5.719127 4.864992 6.450078 36 H 5.959985 5.803159 4.323214 6.375931 6.414197 37 H 6.874912 4.697370 5.949312 5.371189 7.495604 38 H 3.669103 5.580134 5.075771 5.535565 3.126932 39 H 4.550941 7.206913 3.374999 7.309683 4.100205 40 H 4.635541 8.530605 2.164110 9.964788 5.932664 41 H 5.515927 9.390317 2.146724 9.745853 5.201270 42 H 1.080792 6.924507 4.798923 8.247355 3.149959 43 H 7.585887 1.081195 9.807994 2.945571 8.443850 44 H 3.135428 8.478764 5.777177 8.575971 1.081238 45 H 9.141922 2.739397 11.322839 2.164476 9.578653 46 H 7.314246 4.028277 8.746947 2.148169 6.987751 47 H 10.890168 5.076891 13.148571 3.409811 10.949881 48 H 9.431022 5.892120 11.025690 3.411021 8.793088 26 27 28 29 30 26 C 0.000000 27 C 2.417912 0.000000 28 C 1.385743 2.792134 0.000000 29 C 2.793046 1.386338 2.430796 0.000000 30 C 2.411926 2.411206 1.403335 1.402415 0.000000 31 C 3.717377 3.717274 2.451844 2.451527 1.428601 32 H 6.809875 6.134976 8.076159 7.513348 8.386499 33 H 5.733470 4.904794 6.826295 6.144425 7.005534 34 H 7.026511 6.423980 8.245470 7.736924 8.561483 35 H 6.186476 4.664974 7.125036 5.845418 6.981432 36 H 7.659849 6.343708 8.714852 7.577758 8.681790 37 H 6.508005 5.578821 7.605547 6.822937 7.745645 38 H 6.876002 5.159399 7.722451 6.235500 7.446618 39 H 8.704250 6.880400 9.575417 7.945109 9.240910 40 H 11.149925 10.189102 12.375228 11.513152 12.544743 41 H 11.133072 9.363174 12.047790 10.425595 11.728899 42 H 9.282812 8.525541 10.410586 9.739191 10.620640 43 H 2.928254 4.310009 4.259660 5.311119 5.292072 44 H 9.752242 8.187353 10.477674 9.032622 10.150647 45 H 1.085322 3.406827 2.133694 3.878232 3.390465 46 H 3.396469 1.084745 3.876784 2.149176 3.399006 47 H 2.149327 3.877336 1.085231 3.412977 2.159903 48 H 3.878360 2.150605 3.413054 1.085334 2.158885 31 32 33 34 35 31 C 0.000000 32 H 9.785310 0.000000 33 H 8.320162 3.300653 0.000000 34 H 9.924171 2.578255 1.778543 0.000000 35 H 8.220875 3.061597 4.289142 4.727769 0.000000 36 H 9.956922 2.501150 4.743038 4.520304 1.775658 37 H 9.051815 2.484065 4.905601 4.856120 1.774283 38 H 8.611512 4.033341 2.566668 3.473842 3.487011 39 H 10.380509 4.310650 4.507482 4.621085 3.491242 40 H 13.894291 4.520811 6.125683 4.662031 6.452255 41 H 12.858894 5.808705 6.569685 6.159023 5.526063 42 H 11.903299 4.726106 3.642080 2.544522 6.710252 43 H 6.626134 5.172418 4.590804 5.263703 5.934431 44 H 11.141283 6.857147 4.780167 5.184487 7.045238 45 H 4.583334 6.841595 5.948162 7.051844 6.644292 46 H 4.597640 5.564132 4.402946 5.909267 3.824934 47 H 2.673836 8.956700 7.722920 9.092784 8.140058 48 H 2.673287 8.042476 6.628812 8.261280 6.072184 36 37 38 39 40 36 H 0.000000 37 H 1.774354 0.000000 38 H 3.984015 4.822119 0.000000 39 H 3.134934 4.672978 2.394439 0.000000 40 H 4.961020 6.180881 6.006666 4.954225 0.000000 41 H 4.505976 6.275114 4.731376 2.501070 4.303215 42 H 6.193827 7.015033 4.495015 5.221370 4.230884 43 H 6.849214 5.674640 6.556971 8.261540 9.375923 44 H 7.090365 8.241224 3.645790 4.456890 6.724471 45 H 7.966899 6.706863 7.412447 9.223755 11.207572 46 H 5.519423 4.983013 4.235117 5.852121 9.414147 47 H 9.698707 8.512516 8.759117 10.638101 13.290493 48 H 7.826874 7.244807 6.318301 7.908616 11.837853 41 42 43 44 45 41 H 0.000000 42 H 5.985118 0.000000 43 H 10.433162 7.589499 0.000000 44 H 5.406521 4.167105 9.275038 0.000000 45 H 11.589837 9.345061 2.283511 10.242135 0.000000 46 H 8.333512 7.926311 4.776201 7.386642 4.298825 47 H 13.105123 11.251201 4.716830 11.431805 2.459609 48 H 10.350730 10.127417 6.330651 8.981156 4.963515 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.484762 4.307581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866549 0.0628298 0.0601853 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.3581404982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.3038670232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000210 -0.000128 -0.000407 Rot= 1.000000 0.000007 0.000013 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 447. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 811 242. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298454 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000015775 0.000004367 0.000043828 2 9 -0.000021936 -0.000009412 0.000001605 3 9 0.000020545 -0.000000716 0.000003580 4 8 0.000030524 -0.000059407 0.000013117 5 7 -0.000026524 -0.000038462 -0.000102733 6 7 -0.000030502 0.000031980 -0.000035034 7 7 0.000036110 0.000013269 0.000033417 8 7 -0.000088185 0.000043636 0.000027046 9 7 0.000004561 0.000046150 -0.000132597 10 6 0.000052926 0.000054862 -0.000056209 11 6 -0.000013216 -0.000065812 0.000062053 12 6 0.000040424 0.000013675 0.000033292 13 6 -0.000013921 -0.000030904 0.000049002 14 6 -0.000003494 0.000001458 -0.000011024 15 6 -0.000016241 0.000002409 -0.000042719 16 6 -0.000030465 -0.000010748 -0.000020316 17 6 -0.000038506 -0.000001584 -0.000047366 18 6 0.000020897 -0.000034572 0.000020768 19 6 0.000039996 -0.000003983 0.000048885 20 6 0.000035262 0.000018601 -0.000009666 21 6 0.000017618 0.000078044 0.000016160 22 6 -0.000016357 0.000002368 -0.000022545 23 6 -0.000045460 0.000004328 -0.000006136 24 6 -0.000016383 0.000004072 0.000019350 25 6 0.000008222 -0.000056515 0.000058513 26 6 0.000026204 -0.000011082 0.000042984 27 6 0.000015522 0.000019076 -0.000086428 28 6 0.000070392 -0.000012153 0.000054404 29 6 -0.000049404 0.000002778 -0.000032507 30 6 -0.000059580 0.000042315 -0.000148094 31 6 0.000008598 -0.000089473 0.000267405 32 1 0.000024288 0.000008729 -0.000029470 33 1 -0.000009528 0.000007184 0.000022781 34 1 0.000013398 0.000012699 -0.000012796 35 1 0.000003266 -0.000007812 -0.000019964 36 1 0.000011151 0.000006279 0.000008788 37 1 -0.000008608 0.000012574 0.000005940 38 1 -0.000010984 0.000016986 0.000006568 39 1 -0.000012422 0.000000784 -0.000000343 40 1 -0.000009705 -0.000003001 0.000005369 41 1 -0.000005482 0.000002253 -0.000010525 42 1 0.000011876 -0.000005015 -0.000014885 43 1 0.000001157 -0.000011295 0.000008739 44 1 0.000004152 -0.000014500 0.000008669 45 1 0.000012653 0.000014729 -0.000023142 46 1 0.000021951 0.000005864 0.000002876 47 1 -0.000006514 -0.000006374 0.000007280 48 1 -0.000014053 0.000001350 -0.000007917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267405 RMS 0.000041569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258229 RMS 0.000026971 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.62D-07 DEPred=-1.09D-06 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 5.0800D-01 3.7444D-02 Trust test= 5.15D-01 RLast= 1.25D-02 DXMaxT set to 3.02D-01 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00213 0.00378 0.00548 0.00666 0.00874 Eigenvalues --- 0.01003 0.01174 0.01304 0.01510 0.01685 Eigenvalues --- 0.01694 0.01724 0.01792 0.01882 0.01987 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02184 0.02190 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02402 0.02445 0.02503 0.02546 Eigenvalues --- 0.02596 0.02718 0.03975 0.04732 0.04893 Eigenvalues --- 0.05343 0.05470 0.05646 0.05685 0.05945 Eigenvalues --- 0.06393 0.07014 0.07867 0.09229 0.12655 Eigenvalues --- 0.14357 0.15901 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16006 Eigenvalues --- 0.16013 0.16036 0.16134 0.16147 0.16855 Eigenvalues --- 0.17165 0.18667 0.19957 0.21850 0.22257 Eigenvalues --- 0.22457 0.22905 0.23336 0.23628 0.24068 Eigenvalues --- 0.24156 0.24480 0.24525 0.24915 0.24992 Eigenvalues --- 0.25000 0.25123 0.25244 0.25769 0.27308 Eigenvalues --- 0.27458 0.28152 0.29126 0.29288 0.29873 Eigenvalues --- 0.30230 0.32176 0.32844 0.34219 0.34414 Eigenvalues --- 0.34451 0.34497 0.34646 0.34862 0.35280 Eigenvalues --- 0.35332 0.35346 0.35390 0.35437 0.35507 Eigenvalues --- 0.35569 0.35758 0.35882 0.35894 0.36042 Eigenvalues --- 0.37108 0.39666 0.41202 0.41570 0.42213 Eigenvalues --- 0.42777 0.43003 0.44681 0.45383 0.46146 Eigenvalues --- 0.46566 0.46813 0.47297 0.47384 0.47607 Eigenvalues --- 0.47787 0.47973 0.48890 0.50765 0.52087 Eigenvalues --- 0.52684 0.53369 0.55336 0.56395 0.60446 Eigenvalues --- 0.62803 0.65340 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.56097775D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70637 0.57309 0.02782 -0.07893 -0.18122 RFO-DIIS coefs: -0.00577 -0.00831 -0.03305 Iteration 1 RMS(Cart)= 0.00225219 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000175 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 3.30512 0.00003 -0.00023 0.00018 -0.00006 3.30506 R2 3.23620 -0.00002 0.00000 -0.00002 -0.00002 3.23618 R3 2.55769 -0.00000 -0.00010 0.00006 -0.00005 2.55764 R4 2.53757 -0.00002 0.00014 -0.00010 0.00003 2.53761 R5 2.66322 -0.00002 0.00015 -0.00013 0.00002 2.66324 R6 1.84560 0.00002 0.00006 -0.00003 0.00003 1.84563 R7 2.55291 -0.00006 0.00008 -0.00011 -0.00003 2.55288 R8 2.73028 0.00004 0.00015 -0.00010 0.00005 2.73033 R9 2.53356 0.00005 -0.00014 0.00013 -0.00001 2.53355 R10 2.45220 0.00002 0.00006 -0.00002 0.00004 2.45224 R11 2.59984 0.00004 -0.00010 0.00011 0.00001 2.59985 R12 2.50109 0.00001 0.00000 0.00000 0.00000 2.50110 R13 2.50233 -0.00001 0.00011 -0.00009 0.00002 2.50235 R14 2.55795 0.00001 -0.00009 0.00008 -0.00001 2.55794 R15 2.19874 0.00007 -0.00004 0.00005 0.00001 2.19875 R16 2.94131 0.00003 -0.00032 0.00032 -0.00000 2.94131 R17 2.92860 0.00007 -0.00008 0.00013 0.00005 2.92865 R18 2.89442 0.00008 -0.00038 0.00049 0.00011 2.89453 R19 2.89073 0.00000 -0.00007 0.00010 0.00003 2.89076 R20 2.84000 -0.00002 0.00010 -0.00008 0.00002 2.84002 R21 2.06892 -0.00004 0.00013 -0.00017 -0.00004 2.06888 R22 2.06446 -0.00001 -0.00000 -0.00000 -0.00001 2.06446 R23 2.05755 -0.00002 0.00007 -0.00009 -0.00002 2.05753 R24 2.63694 0.00003 -0.00008 0.00016 0.00009 2.63703 R25 2.63771 0.00006 -0.00018 0.00019 0.00001 2.63772 R26 2.06167 0.00001 -0.00005 0.00004 -0.00000 2.06167 R27 2.06588 -0.00002 0.00005 -0.00007 -0.00002 2.06586 R28 2.06566 -0.00001 0.00003 -0.00004 -0.00001 2.06565 R29 2.61889 -0.00002 0.00005 -0.00007 -0.00002 2.61887 R30 2.63059 -0.00002 0.00009 -0.00007 0.00002 2.63061 R31 2.04912 -0.00001 0.00001 -0.00002 -0.00001 2.04911 R32 2.59530 0.00000 0.00004 -0.00003 0.00001 2.59531 R33 2.77355 0.00002 -0.00004 0.00008 0.00004 2.77359 R34 2.62419 0.00003 -0.00005 0.00007 0.00002 2.62421 R35 2.04817 0.00001 -0.00003 0.00004 0.00001 2.04818 R36 2.62256 0.00002 -0.00007 0.00005 -0.00002 2.62254 R37 2.04958 0.00001 -0.00004 0.00005 0.00001 2.04959 R38 2.04240 -0.00002 0.00003 -0.00004 -0.00001 2.04239 R39 2.04316 0.00001 -0.00003 0.00004 0.00001 2.04317 R40 2.65238 0.00005 -0.00005 0.00009 0.00004 2.65242 R41 2.65234 0.00007 -0.00019 0.00025 0.00007 2.65240 R42 2.04324 -0.00001 0.00003 -0.00004 -0.00001 2.04324 R43 2.61868 -0.00002 0.00003 -0.00006 -0.00003 2.61864 R44 2.05096 -0.00002 0.00004 -0.00005 -0.00002 2.05095 R45 2.61980 -0.00004 0.00010 -0.00013 -0.00003 2.61977 R46 2.04987 -0.00002 0.00005 -0.00008 -0.00002 2.04985 R47 2.65192 0.00005 -0.00011 0.00016 0.00005 2.65197 R48 2.05079 -0.00000 -0.00001 0.00001 0.00001 2.05080 R49 2.65018 0.00004 -0.00007 0.00010 0.00002 2.65020 R50 2.05098 0.00001 -0.00002 0.00004 0.00001 2.05100 R51 2.69967 -0.00006 0.00011 -0.00016 -0.00004 2.69962 A1 1.56218 -0.00001 0.00006 -0.00004 0.00002 1.56220 A2 1.85978 -0.00002 0.00007 -0.00018 -0.00012 1.85966 A3 2.09151 0.00003 0.00022 -0.00013 0.00009 2.09160 A4 1.91266 -0.00001 -0.00010 0.00013 0.00004 1.91270 A5 2.26685 -0.00002 -0.00007 0.00004 -0.00003 2.26682 A6 1.95527 -0.00002 0.00001 -0.00002 -0.00001 1.95526 A7 1.79123 -0.00003 0.00023 -0.00028 -0.00006 1.79118 A8 1.79090 -0.00008 0.00021 -0.00026 -0.00006 1.79084 A9 1.87918 -0.00001 -0.00010 -0.00008 -0.00019 1.87900 A10 1.90078 0.00001 0.00034 -0.00041 -0.00007 1.90071 A11 1.93575 0.00001 0.00011 -0.00005 0.00006 1.93581 A12 1.92268 -0.00000 0.00014 -0.00003 0.00011 1.92280 A13 1.90982 -0.00001 -0.00012 0.00023 0.00011 1.90993 A14 1.91537 0.00001 -0.00036 0.00033 -0.00003 1.91535 A15 1.94112 0.00001 -0.00016 0.00017 0.00001 1.94113 A16 1.94635 -0.00001 0.00018 -0.00018 0.00000 1.94635 A17 1.85774 0.00000 0.00004 0.00006 0.00011 1.85784 A18 1.92593 0.00000 0.00003 -0.00002 0.00001 1.92594 A19 1.90675 -0.00001 -0.00012 0.00003 -0.00009 1.90666 A20 1.88347 0.00000 0.00002 -0.00006 -0.00004 1.88343 A21 1.91728 0.00007 0.00017 -0.00012 0.00005 1.91733 A22 1.90171 -0.00002 0.00014 -0.00013 0.00001 1.90172 A23 1.88260 -0.00004 -0.00023 0.00011 -0.00011 1.88249 A24 1.89977 -0.00000 0.00009 0.00006 0.00015 1.89993 A25 1.95510 -0.00002 -0.00026 0.00017 -0.00009 1.95500 A26 1.90673 0.00000 0.00010 -0.00010 0.00000 1.90673 A27 2.14210 0.00004 -0.00043 0.00045 0.00002 2.14212 A28 2.10632 -0.00002 0.00027 -0.00027 -0.00000 2.10632 A29 2.03472 -0.00003 0.00017 -0.00018 -0.00002 2.03470 A30 1.92321 0.00003 -0.00009 0.00019 0.00010 1.92330 A31 1.92862 -0.00001 -0.00001 -0.00003 -0.00004 1.92859 A32 1.92283 -0.00002 0.00009 -0.00013 -0.00004 1.92280 A33 1.89841 -0.00001 -0.00000 -0.00000 -0.00001 1.89841 A34 1.89640 -0.00000 -0.00002 0.00001 -0.00001 1.89640 A35 1.89368 0.00001 0.00003 -0.00005 -0.00001 1.89366 A36 1.98369 0.00001 -0.00001 0.00001 -0.00000 1.98369 A37 2.12115 -0.00002 0.00010 -0.00005 0.00005 2.12120 A38 2.17830 0.00001 -0.00009 0.00005 -0.00004 2.17825 A39 2.08184 0.00002 -0.00019 0.00025 0.00007 2.08191 A40 2.04607 -0.00004 0.00028 -0.00033 -0.00005 2.04601 A41 2.15526 0.00001 -0.00010 0.00008 -0.00002 2.15524 A42 2.13210 0.00001 -0.00009 0.00011 0.00003 2.13212 A43 2.05818 0.00000 0.00010 -0.00005 0.00004 2.05823 A44 2.09288 -0.00002 -0.00001 -0.00006 -0.00007 2.09281 A45 2.00225 -0.00000 0.00001 -0.00001 0.00000 2.00225 A46 2.07483 0.00003 -0.00009 0.00015 0.00006 2.07489 A47 2.20602 -0.00003 0.00009 -0.00015 -0.00006 2.20596 A48 2.04852 0.00000 -0.00002 0.00003 0.00001 2.04853 A49 2.11118 0.00000 -0.00003 0.00004 0.00000 2.11119 A50 2.12348 -0.00001 0.00006 -0.00007 -0.00001 2.12347 A51 2.06623 -0.00000 -0.00002 -0.00001 -0.00003 2.06620 A52 2.12221 0.00000 -0.00005 0.00004 -0.00001 2.12220 A53 2.09475 0.00000 0.00007 -0.00003 0.00004 2.09478 A54 1.92651 0.00005 -0.00005 0.00006 0.00001 1.92652 A55 2.14154 -0.00003 0.00015 -0.00011 0.00004 2.14158 A56 2.21509 -0.00001 -0.00010 0.00005 -0.00005 2.21504 A57 1.92137 0.00002 -0.00007 0.00006 -0.00001 1.92136 A58 2.10909 -0.00002 -0.00002 -0.00002 -0.00004 2.10906 A59 2.25265 0.00000 0.00008 -0.00004 0.00005 2.25270 A60 2.06867 0.00000 -0.00006 0.00003 -0.00002 2.06864 A61 2.08498 -0.00000 -0.00000 -0.00001 -0.00001 2.08497 A62 2.12954 0.00000 0.00006 -0.00003 0.00003 2.12957 A63 2.12449 -0.00004 0.00016 -0.00022 -0.00006 2.12443 A64 2.08287 0.00002 -0.00006 0.00012 0.00006 2.08292 A65 2.07582 0.00001 -0.00010 0.00010 0.00001 2.07583 A66 2.00325 0.00007 -0.00027 0.00034 0.00007 2.00332 A67 2.12262 -0.00004 0.00017 -0.00023 -0.00006 2.12255 A68 2.15730 -0.00003 0.00011 -0.00011 -0.00001 2.15729 A69 2.10805 -0.00000 0.00006 -0.00006 0.00000 2.10806 A70 2.09958 0.00001 -0.00003 0.00007 0.00004 2.09962 A71 2.07548 -0.00001 -0.00003 -0.00001 -0.00004 2.07544 A72 2.10858 -0.00000 0.00002 -0.00001 0.00001 2.10859 A73 2.07385 0.00001 -0.00004 0.00008 0.00004 2.07389 A74 2.10075 -0.00001 0.00002 -0.00007 -0.00005 2.10071 A75 2.08938 -0.00003 0.00009 -0.00012 -0.00003 2.08935 A76 2.10122 0.00000 0.00002 -0.00005 -0.00003 2.10119 A77 2.09256 0.00003 -0.00011 0.00017 0.00006 2.09262 A78 2.08876 -0.00002 0.00011 -0.00015 -0.00004 2.08872 A79 2.10231 -0.00000 -0.00002 -0.00000 -0.00002 2.10229 A80 2.09211 0.00003 -0.00010 0.00016 0.00006 2.09217 A81 2.09574 0.00005 -0.00018 0.00023 0.00005 2.09580 A82 2.09338 -0.00008 0.00009 -0.00014 -0.00006 2.09332 A83 2.09406 0.00003 0.00009 -0.00009 0.00000 2.09406 A84 3.13878 0.00026 0.00176 0.00126 0.00302 3.14181 A85 3.14120 0.00000 0.00011 -0.00008 0.00003 3.14123 D1 0.00524 -0.00001 -0.00001 -0.00008 -0.00010 0.00514 D2 -3.12646 -0.00001 0.00021 -0.00034 -0.00014 -3.12660 D3 -0.00433 0.00000 0.00026 -0.00025 0.00000 -0.00433 D4 3.12545 0.00001 -0.00007 0.00021 0.00015 3.12560 D5 -2.85287 -0.00000 -0.00104 0.00055 -0.00049 -2.85336 D6 -0.76830 -0.00001 -0.00074 0.00024 -0.00050 -0.76880 D7 1.34129 0.00001 -0.00090 0.00035 -0.00055 1.34075 D8 3.00432 0.00000 -0.00018 0.00060 0.00042 3.00475 D9 0.01360 -0.00002 -0.00049 0.00030 -0.00019 0.01341 D10 -1.01187 -0.00002 0.00057 -0.00003 0.00054 -1.01133 D11 1.06784 0.00001 0.00086 -0.00011 0.00076 1.06860 D12 3.13582 -0.00002 0.00093 -0.00024 0.00070 3.13652 D13 1.94414 0.00001 0.00096 0.00034 0.00130 1.94544 D14 -2.25934 0.00004 0.00125 0.00027 0.00152 -2.25782 D15 -0.19136 0.00001 0.00133 0.00013 0.00146 -0.18990 D16 -0.02093 0.00002 0.00057 -0.00038 0.00019 -0.02073 D17 3.12997 0.00001 0.00025 -0.00004 0.00021 3.13019 D18 -2.99179 -0.00001 0.00019 -0.00070 -0.00051 -2.99231 D19 0.15911 -0.00002 -0.00014 -0.00036 -0.00050 0.15862 D20 -0.00455 0.00001 -0.00024 0.00040 0.00016 -0.00439 D21 3.12677 0.00001 -0.00047 0.00067 0.00020 3.12698 D22 0.00111 -0.00001 0.00045 -0.00061 -0.00016 0.00095 D23 -3.12728 -0.00001 0.00007 -0.00027 -0.00020 -3.12748 D24 -0.00226 0.00001 0.00027 -0.00013 0.00013 -0.00212 D25 3.13220 0.00001 0.00007 0.00007 0.00014 3.13234 D26 0.01805 -0.00001 -0.00037 0.00027 -0.00011 0.01794 D27 -3.13334 -0.00000 -0.00003 -0.00009 -0.00012 -3.13347 D28 -0.00974 0.00000 0.00006 -0.00008 -0.00002 -0.00976 D29 3.13915 0.00000 0.00026 -0.00029 -0.00003 3.13912 D30 -0.93671 -0.00000 -0.00114 -0.00014 -0.00128 -0.93799 D31 1.22127 -0.00000 -0.00109 -0.00017 -0.00126 1.22001 D32 -3.01190 -0.00000 -0.00093 -0.00031 -0.00124 -3.01314 D33 -3.00728 -0.00000 -0.00157 0.00042 -0.00115 -3.00843 D34 -0.84931 -0.00000 -0.00152 0.00039 -0.00113 -0.85043 D35 1.20071 -0.00000 -0.00136 0.00025 -0.00111 1.19960 D36 1.16871 -0.00001 -0.00113 -0.00012 -0.00125 1.16745 D37 -2.95650 -0.00000 -0.00108 -0.00015 -0.00123 -2.95774 D38 -0.90649 -0.00000 -0.00093 -0.00029 -0.00122 -0.90770 D39 1.23560 0.00003 0.00026 0.00006 0.00032 1.23592 D40 -0.84530 0.00001 -0.00006 0.00025 0.00019 -0.84511 D41 -2.95570 0.00002 -0.00008 0.00023 0.00015 -2.95555 D42 -2.99030 0.00001 0.00042 -0.00030 0.00012 -2.99018 D43 1.21199 -0.00000 0.00010 -0.00011 -0.00001 1.21198 D44 -0.89841 0.00001 0.00008 -0.00013 -0.00005 -0.89846 D45 -0.88644 0.00000 0.00013 0.00018 0.00031 -0.88613 D46 -2.96734 -0.00001 -0.00019 0.00037 0.00019 -2.96715 D47 1.20545 -0.00000 -0.00021 0.00035 0.00014 1.20559 D48 -3.05716 -0.00002 -0.00048 0.00019 -0.00029 -3.05745 D49 0.07299 -0.00002 -0.00036 -0.00008 -0.00043 0.07256 D50 1.15542 -0.00000 -0.00035 0.00018 -0.00017 1.15526 D51 -1.99762 -0.00000 -0.00023 -0.00009 -0.00031 -1.99793 D52 -0.95621 0.00000 -0.00022 -0.00014 -0.00036 -0.95657 D53 2.17393 0.00000 -0.00009 -0.00041 -0.00050 2.17343 D54 1.11552 -0.00000 -0.00024 0.00023 -0.00001 1.11551 D55 -0.98299 -0.00001 -0.00017 0.00013 -0.00004 -0.98303 D56 -3.07536 0.00000 -0.00026 0.00029 0.00002 -3.07534 D57 -1.05405 0.00000 -0.00038 0.00035 -0.00002 -1.05407 D58 3.13063 -0.00000 -0.00031 0.00025 -0.00006 3.13057 D59 1.03826 0.00001 -0.00040 0.00041 0.00001 1.03827 D60 -3.12209 0.00000 -0.00035 0.00043 0.00007 -3.12202 D61 1.06259 -0.00000 -0.00029 0.00033 0.00004 1.06263 D62 -1.02978 0.00001 -0.00038 0.00048 0.00010 -1.02968 D63 1.88017 -0.00001 -0.00103 0.00014 -0.00088 1.87928 D64 -1.25039 -0.00001 -0.00078 -0.00015 -0.00093 -1.25132 D65 -2.23646 -0.00000 -0.00108 0.00022 -0.00087 -2.23732 D66 0.91617 -0.00000 -0.00084 -0.00007 -0.00091 0.91526 D67 -0.15424 -0.00000 -0.00120 0.00020 -0.00099 -0.15523 D68 2.99839 -0.00000 -0.00095 -0.00008 -0.00104 2.99736 D69 -0.00734 -0.00000 -0.00029 0.00015 -0.00014 -0.00749 D70 3.12618 -0.00000 0.00000 -0.00018 -0.00018 3.12600 D71 -3.13793 -0.00000 -0.00041 0.00041 -0.00000 -3.13793 D72 -0.00440 -0.00000 -0.00012 0.00008 -0.00004 -0.00444 D73 -3.12843 0.00000 0.00001 0.00016 0.00017 -3.12826 D74 0.01975 0.00000 0.00006 0.00011 0.00017 0.01992 D75 0.00240 0.00000 0.00012 -0.00009 0.00003 0.00243 D76 -3.13261 0.00000 0.00018 -0.00014 0.00004 -3.13257 D77 3.13661 0.00000 0.00031 -0.00033 -0.00003 3.13659 D78 -0.00261 0.00000 0.00024 -0.00027 -0.00004 -0.00264 D79 0.00294 -0.00000 0.00002 -0.00002 0.00001 0.00294 D80 -3.13628 -0.00000 -0.00005 0.00005 -0.00000 -3.13629 D81 0.00090 -0.00000 -0.00004 0.00004 -0.00000 0.00089 D82 -3.14085 -0.00000 -0.00008 0.00008 0.00000 -3.14085 D83 3.13577 0.00000 -0.00009 0.00009 -0.00000 3.13577 D84 -0.00598 0.00000 -0.00013 0.00013 0.00000 -0.00598 D85 0.00284 0.00000 -0.00045 0.00054 0.00008 0.00293 D86 -3.12569 -0.00000 -0.00010 0.00002 -0.00007 -3.12576 D87 3.13007 0.00000 -0.00004 0.00016 0.00013 3.13020 D88 0.00154 -0.00000 0.00032 -0.00035 -0.00003 0.00151 D89 -2.96145 -0.00001 -0.00037 -0.00062 -0.00099 -2.96244 D90 0.18230 -0.00002 -0.00036 -0.00063 -0.00099 0.18131 D91 0.19504 -0.00001 -0.00080 -0.00023 -0.00103 0.19400 D92 -2.94439 -0.00001 -0.00080 -0.00024 -0.00103 -2.94542 D93 -3.14072 -0.00000 0.00009 -0.00011 -0.00001 -3.14074 D94 0.00067 0.00000 0.00007 -0.00004 0.00003 0.00070 D95 -0.00152 -0.00000 0.00016 -0.00017 -0.00000 -0.00153 D96 3.13987 0.00000 0.00014 -0.00010 0.00004 3.13991 D97 3.13889 0.00000 -0.00008 0.00010 0.00001 3.13890 D98 -0.00251 -0.00000 -0.00006 0.00003 -0.00003 -0.00254 D99 -0.00255 0.00000 -0.00005 0.00005 0.00001 -0.00255 D100 3.13924 -0.00000 -0.00003 -0.00001 -0.00004 3.13920 D101 -3.13132 -0.00000 -0.00004 -0.00003 -0.00007 -3.13139 D102 0.02322 -0.00000 -0.00002 -0.00012 -0.00014 0.02307 D103 0.00811 -0.00000 -0.00005 -0.00002 -0.00007 0.00804 D104 -3.12053 -0.00000 -0.00003 -0.00011 -0.00014 -3.12067 D105 3.13313 0.00000 0.00003 0.00003 0.00006 3.13319 D106 -0.00484 0.00000 0.00001 0.00005 0.00006 -0.00478 D107 -0.00636 0.00000 0.00003 0.00003 0.00006 -0.00630 D108 3.13886 0.00000 0.00001 0.00005 0.00006 3.13892 D109 -0.00443 0.00000 0.00002 0.00001 0.00003 -0.00440 D110 -3.13958 -0.00000 0.00001 -0.00002 -0.00001 -3.13960 D111 3.12439 0.00000 0.00001 0.00010 0.00011 3.12450 D112 -0.01076 0.00000 -0.00001 0.00007 0.00006 -0.01070 D113 0.00096 -0.00000 0.00001 -0.00003 -0.00002 0.00094 D114 -3.13830 0.00000 -0.00002 0.00001 -0.00000 -3.13831 D115 3.13887 -0.00000 0.00003 -0.00005 -0.00002 3.13885 D116 -0.00039 -0.00000 0.00000 -0.00001 -0.00001 -0.00039 D117 -0.00111 -0.00000 0.00001 -0.00000 0.00001 -0.00110 D118 -3.13986 -0.00000 0.00004 -0.00005 -0.00001 -3.13987 D119 3.13408 0.00000 0.00003 0.00003 0.00006 3.13413 D120 -0.00468 -0.00000 0.00006 -0.00002 0.00004 -0.00464 D121 0.00283 0.00000 -0.00003 0.00001 -0.00002 0.00282 D122 3.14159 0.00000 -0.00006 0.00006 0.00000 3.14159 D123 -3.14108 -0.00000 -0.00000 -0.00003 -0.00003 -3.14111 D124 -0.00233 0.00000 -0.00003 0.00002 -0.00001 -0.00234 Item Value Threshold Converged? Maximum Force 0.000258 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.009415 0.000006 NO RMS Displacement 0.002252 0.000004 NO Predicted change in Energy=-6.676012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762984 -1.631529 2.628576 2 9 0 -3.563456 -1.018966 1.751241 3 9 0 -6.952759 -0.905704 -1.482744 4 8 0 -0.769094 0.275527 -1.201776 5 7 0 -2.139385 1.986521 0.763826 6 7 0 1.556521 -1.068521 0.258445 7 7 0 -1.854933 2.696231 -0.349904 8 7 0 -3.728237 3.484666 0.627309 9 7 0 8.613131 0.928572 -1.747425 10 6 0 -1.497807 -0.216222 -0.100250 11 6 0 -0.872995 -1.582274 0.307331 12 6 0 -1.382779 0.794135 1.069259 13 6 0 -2.971379 -0.418739 -0.465956 14 6 0 -0.802874 -2.537022 -0.885815 15 6 0 0.489704 -1.405475 0.915950 16 6 0 -3.934478 -0.803871 0.467538 17 6 0 -3.416649 -0.207738 -1.771918 18 6 0 2.656431 -0.964020 1.078229 19 6 0 -5.274479 -0.974196 0.157774 20 6 0 -4.751057 -0.367518 -2.134760 21 6 0 -3.262921 2.458400 1.322815 22 6 0 2.413032 -1.232637 2.402907 23 6 0 -5.659516 -0.748333 -1.157193 24 6 0 3.943373 -0.572207 0.491320 25 6 0 -2.836592 3.583211 -0.386350 26 6 0 5.140925 -0.650911 1.219173 27 6 0 3.982002 -0.103572 -0.831161 28 6 0 6.343661 -0.264455 0.649686 29 6 0 5.179366 0.284027 -1.412520 30 6 0 6.367851 0.206573 -0.672043 31 6 0 7.605376 0.604278 -1.264660 32 1 0 -1.530651 -2.008085 1.072033 33 1 0 -0.332392 1.064172 1.200575 34 1 0 -1.767338 0.384417 2.001850 35 1 0 -0.134953 -2.136611 -1.649887 36 1 0 -1.794877 -2.676168 -1.323617 37 1 0 -0.424733 -3.511749 -0.566804 38 1 0 -0.985048 1.225064 -1.276702 39 1 0 -2.684904 0.083925 -2.517092 40 1 0 -5.989099 -1.269980 0.917094 41 1 0 -5.086879 -0.201748 -3.152645 42 1 0 -3.689916 2.036272 2.221470 43 1 0 3.096675 -1.207333 3.240156 44 1 0 -2.900600 4.325899 -1.169538 45 1 0 5.139428 -1.028316 2.236753 46 1 0 3.055803 -0.045862 -1.392828 47 1 0 7.266085 -0.329714 1.217672 48 1 0 5.202032 0.648402 -2.434617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456796 0.000000 3 F 8.772825 4.686029 0.000000 4 O 4.544856 4.266671 6.301743 0.000000 5 N 4.999131 3.469282 6.048192 2.944280 0.000000 6 N 2.562070 5.333391 8.687122 3.057318 4.821660 7 N 5.869782 4.597451 6.343903 2.786493 1.350924 8 N 7.095884 4.644683 5.841679 4.732932 2.188042 9 N 9.344962 12.818067 15.675828 9.420741 11.092440 10 C 3.815856 2.887789 5.669496 1.409325 2.451596 11 C 2.840252 3.104960 6.373826 2.395751 3.814240 12 C 3.594386 2.916812 6.358212 2.408975 1.444827 13 C 4.999245 2.372085 4.137920 2.423529 2.826632 14 C 3.952565 4.108451 6.390510 2.830442 4.997001 15 C 1.748963 4.156345 7.835417 2.982465 4.294285 16 C 5.236531 1.353446 3.594995 3.737829 3.331131 17 C 6.233848 3.618327 3.615917 2.751028 3.588338 18 C 2.536590 6.256434 9.944774 4.297572 5.639538 19 C 6.556517 2.338534 2.347896 4.869156 4.354533 20 C 7.395386 4.115310 2.358445 4.140047 4.556767 21 C 5.885613 3.516525 5.727414 4.166253 1.340699 22 C 1.712513 6.015707 10.145108 5.039268 5.811545 23 C 7.507369 3.595233 1.342844 4.996648 4.853974 24 C 3.975538 7.624925 11.078531 5.078639 6.604642 25 C 7.017138 5.126174 6.188318 3.985002 2.087683 26 C 4.702596 8.728392 12.394454 6.453496 7.756694 27 C 4.966539 8.027496 10.983487 4.780585 6.662120 28 C 6.076912 9.996683 13.481589 7.369585 8.777356 29 C 6.285241 9.388510 12.190524 5.952199 7.822984 30 C 6.759234 10.295878 13.391529 7.156910 8.809256 31 C 8.183793 11.682183 14.637859 8.381157 10.049165 32 H 2.797388 2.360503 6.094373 3.311353 4.052459 33 H 3.241271 3.883616 7.410120 2.565923 2.075259 34 H 3.295353 2.293105 6.379295 3.357316 2.058606 35 H 4.400756 4.956958 6.930047 2.534038 5.181117 36 H 4.822214 3.915218 5.455603 3.127231 5.120231 37 H 3.893117 4.630214 7.088409 3.855545 5.911140 38 H 5.144603 4.566432 6.340047 0.976663 2.464968 39 H 6.427177 4.495207 4.501536 2.331758 3.831695 40 H 6.974991 2.577315 2.611620 5.841801 5.044659 41 H 8.347915 5.199689 2.601083 4.762032 5.367960 42 H 5.783322 3.093799 5.746528 4.832188 2.128697 43 H 2.449507 6.827129 11.108010 6.072380 6.614320 44 H 7.958546 6.126819 6.624784 4.577103 3.128903 45 H 4.435161 8.716421 12.651904 6.959462 8.014977 46 H 4.893164 7.392341 10.045832 3.843128 5.980946 47 H 6.780538 10.864563 14.484459 8.413332 9.697102 48 H 7.109090 9.855724 12.290657 6.108460 8.118928 6 7 8 9 10 6 N 0.000000 7 N 5.116783 0.000000 8 N 6.985430 2.255180 0.000000 9 N 7.603134 10.707850 12.825066 0.000000 10 C 3.191237 2.944868 4.381863 10.307997 0.000000 11 C 2.483722 4.438668 5.824832 10.025615 1.556474 12 C 3.573008 2.419695 3.596588 10.386048 1.549775 13 C 4.631290 3.311036 4.123666 11.732787 1.531721 14 C 3.005423 5.364790 6.863527 10.070445 2.546794 15 C 1.297670 4.891186 6.464349 8.861795 2.529265 16 C 5.501348 4.152522 4.296465 12.858846 2.570035 17 C 5.440197 3.590838 4.414433 12.083353 2.544897 18 C 1.375780 5.982425 7.794749 6.859191 4.382432 19 C 6.832393 5.042130 4.742655 14.146237 3.860616 20 C 6.782652 4.578187 4.849175 13.432475 3.840020 21 C 6.066224 2.199314 1.324186 12.361528 3.506329 22 C 2.315008 6.421020 7.944865 7.767709 4.753268 23 C 7.360552 5.195343 4.983228 14.382935 4.326672 24 C 2.449005 6.709002 8.679303 5.391749 5.484808 25 C 6.430693 1.323523 1.353604 11.831982 4.038550 26 C 3.734348 7.912484 9.803843 4.832358 6.782522 27 C 2.828662 6.491558 8.628462 4.832413 5.529487 28 C 4.869939 8.773927 10.747070 3.509979 7.877395 29 C 4.212662 7.511941 9.682478 3.509749 6.823265 30 C 5.063652 8.597462 10.694166 2.592106 7.897738 31 C 6.458078 9.731932 11.845968 1.163528 9.213958 32 H 3.327963 4.925207 5.932746 10.930216 2.141518 33 H 3.000664 2.717670 4.209416 9.419739 2.165582 34 H 4.024740 3.298925 3.917400 11.050218 2.202780 35 H 2.764712 5.291942 7.049543 9.270050 2.818979 36 H 4.039717 5.460256 6.745358 11.022722 2.763369 37 H 3.252040 6.374287 7.828720 10.138703 3.497093 38 H 3.751904 1.944220 4.031890 9.614288 1.929836 39 H 5.198213 3.494239 4.747719 11.355678 2.709320 40 H 7.576990 5.867490 5.272773 15.005279 4.724097 41 H 7.518084 5.167119 5.451936 13.818196 4.711557 42 H 6.404554 3.227177 2.154220 12.974749 3.907615 43 H 3.358860 7.255671 8.684540 7.737528 5.766270 44 H 7.141766 2.102626 2.149724 12.018394 4.872583 45 H 4.092987 8.335714 10.079324 5.636461 7.083358 46 H 2.453647 5.720324 7.910043 5.653243 4.736576 47 H 5.836530 9.736869 11.652173 3.491363 8.863160 48 H 4.846665 7.638088 9.857458 3.490892 7.147355 11 12 13 14 15 11 C 0.000000 12 C 2.547103 0.000000 13 C 2.520913 2.520237 0.000000 14 C 1.529724 3.905792 3.060363 0.000000 15 C 1.502871 2.892746 3.855179 2.489480 0.000000 16 C 3.162951 3.070320 1.395456 3.826529 4.487359 17 C 3.561292 3.634922 1.395824 3.611449 4.890685 18 C 3.665156 4.405270 5.861236 4.277686 2.217189 19 C 4.445806 4.370713 2.449866 4.850439 5.829806 20 C 4.741182 4.791708 2.440242 4.674907 6.152215 21 C 4.803125 2.523689 3.400386 5.990336 5.401598 22 C 3.913011 4.504953 6.155054 4.781125 2.437233 23 C 5.074551 5.062289 2.795088 5.182666 6.522473 24 C 4.924580 5.528906 6.982387 5.318257 3.578055 25 C 5.569483 3.465734 4.005010 6.468595 6.135732 26 C 6.153546 6.683513 8.288730 6.581576 4.721777 27 C 5.201319 5.761801 6.970094 5.368399 4.116248 28 C 7.343975 7.809899 9.382880 7.654755 5.970062 29 C 6.562929 7.034286 8.235564 6.634978 5.501738 30 C 7.522565 7.965527 9.362409 7.680645 6.298653 31 C 8.895783 9.288173 10.656090 8.983873 7.708889 32 H 1.094804 2.806121 2.639532 2.154670 2.114080 33 H 2.844963 1.092463 3.455518 4.188434 2.618399 34 H 2.745746 1.088798 2.860916 4.219432 3.078495 35 H 2.163954 4.188090 3.521092 1.090988 2.740123 36 H 2.169438 4.235408 2.686210 1.093208 3.442329 37 H 2.165161 4.704805 4.007779 1.093092 2.733340 38 H 3.225347 2.418144 2.702759 3.786723 3.728586 39 H 3.746545 3.880959 2.131173 3.615586 4.907364 40 H 5.161769 5.049942 3.426962 5.634962 6.480219 41 H 5.624421 5.704088 3.426474 5.380030 7.007189 42 H 4.969191 2.862408 3.710207 6.237408 5.569491 43 H 4.949780 5.365088 7.153909 5.830796 3.498213 44 H 6.418632 4.448522 4.797043 7.181966 6.977970 45 H 6.338672 6.871939 8.570963 6.880230 4.848371 46 H 4.548248 5.144752 6.109424 4.620858 3.709969 47 H 8.285062 8.722838 10.375365 8.625831 6.867870 48 H 7.028523 7.460436 8.474613 6.971700 6.136020 16 17 18 19 20 16 C 0.000000 17 C 2.374591 0.000000 18 C 6.621079 6.751119 0.000000 19 C 1.385845 2.786162 7.984152 0.000000 20 C 2.762093 1.392058 8.096295 2.428526 0.000000 21 C 3.438736 4.087700 6.841894 4.145649 4.706929 22 C 6.649841 7.243256 1.373379 8.012817 8.524260 23 C 2.370357 2.387588 8.613861 1.388671 1.387787 24 C 7.881293 7.708762 1.467719 9.232641 9.084674 25 C 4.602278 4.077690 7.279808 5.197049 4.725502 26 C 9.107761 9.076073 2.508110 10.474337 10.448946 27 C 8.052807 7.458949 2.478564 9.349782 8.833762 28 C 10.293896 10.056393 3.777393 11.650188 11.439253 29 C 9.369114 8.617568 3.758544 10.645743 9.977948 30 C 10.414299 9.854837 4.267127 11.731439 11.229391 31 C 11.753793 11.063532 5.695678 13.053949 12.425091 32 H 2.755709 3.858276 4.315295 3.990119 4.831769 33 H 4.123343 4.468345 3.614083 5.446706 5.718285 34 H 2.909062 4.160793 4.716047 4.188853 5.155533 35 H 4.549294 3.808539 4.075465 5.570779 4.967213 36 H 3.360301 2.987351 5.339894 4.147150 3.837553 37 H 4.552008 4.617397 4.323267 5.521252 5.573307 38 H 3.982221 2.865456 4.857794 5.029283 4.177965 39 H 3.355240 1.084344 6.523372 3.870456 2.149178 40 H 2.154257 3.869966 8.652443 1.083852 3.414820 41 H 3.846597 2.167052 8.856648 3.404518 1.084596 42 H 3.347014 4.588835 7.112305 3.979020 5.087334 43 H 7.568838 8.279098 2.219671 8.923657 9.548921 44 H 5.483016 4.602502 7.994767 5.957186 5.136536 45 H 9.247501 9.484157 2.740726 10.619536 10.833672 46 H 7.273210 6.485565 2.666202 8.524071 7.848630 47 H 11.235664 11.093842 4.655179 12.601766 12.476054 48 H 9.695742 8.686415 4.628182 10.913780 10.009294 21 22 23 24 25 21 C 0.000000 22 C 6.856150 0.000000 23 C 4.709272 8.835999 0.000000 24 C 7.861720 2.536193 9.744952 0.000000 25 C 2.090024 7.650549 5.227367 8.000358 0.000000 26 C 8.961205 3.030022 11.059210 1.403601 9.173128 27 C 7.980741 3.767711 9.668551 1.403590 7.764242 28 C 10.007670 4.411462 12.148053 2.425113 10.007744 29 C 9.136858 4.950794 10.890928 2.425989 8.728873 30 C 10.089695 5.212219 12.074964 2.799643 9.808418 31 C 11.324870 6.617080 13.334109 4.228221 10.894043 32 H 4.797202 4.233814 4.858389 5.688929 5.924099 33 H 3.247586 3.776015 6.101024 4.632812 3.890360 34 H 2.645612 4.500134 5.139234 5.984067 4.132685 35 H 6.303592 4.871810 5.717592 4.864656 6.450716 36 H 5.960079 5.803211 4.321999 6.375592 6.414317 37 H 6.875220 4.697494 5.948779 5.370371 7.495871 38 H 3.669784 5.579137 5.075354 5.535831 3.127587 39 H 4.551607 7.206155 3.374950 7.308564 4.099765 40 H 4.636537 8.532575 2.164118 9.966051 5.932177 41 H 5.516607 9.390184 2.146741 9.744803 5.200201 42 H 1.080786 6.925653 4.800908 8.250133 3.149906 43 H 7.586716 1.081200 9.809089 2.945570 8.444199 44 H 3.135387 8.479055 5.775776 8.578453 1.081234 45 H 9.142863 2.739085 11.323181 2.164513 9.579339 46 H 7.319312 4.028547 8.746758 2.148216 6.993103 47 H 10.892410 5.076630 13.148626 3.409810 10.952075 48 H 9.436621 5.892237 11.025239 3.411043 8.799317 26 27 28 29 30 26 C 0.000000 27 C 2.417964 0.000000 28 C 1.385725 2.792172 0.000000 29 C 2.793097 1.386324 2.430866 0.000000 30 C 2.411912 2.411178 1.403360 1.402427 0.000000 31 C 3.717317 3.717232 2.451805 2.451520 1.428578 32 H 6.809810 6.135036 8.076101 7.513396 8.386468 33 H 5.735770 4.909743 6.829232 6.149502 7.009667 34 H 7.029125 6.427986 8.248496 7.741105 8.565199 35 H 6.186574 4.663998 7.124987 5.844469 6.980913 36 H 7.659818 6.342957 8.714705 7.576987 8.681294 37 H 6.507739 5.577174 7.604993 6.821223 7.744429 38 H 6.875771 5.160947 7.722669 6.237308 7.447688 39 H 8.703061 6.879328 9.574175 7.943983 9.239676 40 H 11.151320 10.190179 12.376572 11.514193 12.545906 41 H 11.132050 9.361813 12.046531 10.424002 11.727359 42 H 9.284897 8.529702 10.413286 9.743737 10.624448 43 H 2.927958 4.310187 4.259398 5.311228 5.291977 44 H 9.754010 8.191760 10.480329 9.037789 10.154828 45 H 1.085314 3.406887 2.133645 3.878277 3.390437 46 H 3.396523 1.084733 3.876810 2.149124 3.398957 47 H 2.149296 3.877377 1.085234 3.413061 2.159966 48 H 3.878418 2.150583 3.413143 1.085341 2.158938 31 32 33 34 35 31 C 0.000000 32 H 9.785274 0.000000 33 H 8.324486 3.300169 0.000000 34 H 9.928052 2.577722 1.778533 0.000000 35 H 8.220315 3.061591 4.290586 4.728155 0.000000 36 H 9.956384 2.501057 4.743475 4.519587 1.775647 37 H 9.050489 2.483918 4.906242 4.855995 1.774274 38 H 8.612835 4.033298 2.566856 3.473841 3.487518 39 H 10.379269 4.311684 4.507355 4.620938 3.490712 40 H 13.895418 4.521787 6.125925 4.662295 6.450695 41 H 12.857197 5.810122 6.569492 6.158877 5.524812 42 H 11.907449 4.726570 3.641452 2.544241 6.711045 43 H 6.625986 5.172437 4.591092 5.265519 5.934602 44 H 11.146078 6.857168 4.780375 5.184328 7.045819 45 H 4.583248 6.841526 5.949200 7.053681 6.644801 46 H 4.597578 5.564299 4.408830 5.913686 3.823380 47 H 2.673843 8.956601 7.725287 9.095474 8.140217 48 H 2.673352 8.042545 6.634556 8.265836 6.070873 36 37 38 39 40 36 H 0.000000 37 H 1.774333 0.000000 38 H 3.984674 4.822375 0.000000 39 H 3.136023 4.673421 2.393799 0.000000 40 H 4.958794 6.179777 6.006539 4.954230 0.000000 41 H 4.506149 6.275212 4.730747 2.501004 4.303242 42 H 6.194022 7.015443 4.495729 5.222613 4.233078 43 H 6.849290 5.674821 6.555839 8.260744 9.378263 44 H 7.090508 8.241476 3.646368 4.456094 6.723594 45 H 7.967197 6.707254 7.411565 9.222596 11.209104 46 H 5.518370 4.980846 4.237596 5.851199 9.415119 47 H 9.698713 8.512249 8.759020 10.636811 13.291890 48 H 7.825843 7.242656 6.320860 7.907540 11.838731 41 42 43 44 45 41 H 0.000000 42 H 5.986765 0.000000 43 H 10.433104 7.590554 0.000000 44 H 5.404823 4.167055 9.275201 0.000000 45 H 11.589054 9.346082 2.282916 10.242679 0.000000 46 H 8.332139 7.931152 4.776528 7.391948 4.298902 47 H 13.103884 11.253420 4.716422 11.433940 2.459520 48 H 10.348914 10.132723 6.330823 8.987606 4.963566 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484678 4.307695 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865944 0.0628106 0.0601831 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.2397206989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.1854514795 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000012 -0.000039 -0.000294 Rot= 1.000000 0.000016 -0.000005 0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3167. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2332 2245. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3167. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1352 251. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298512 A.U. after 7 cycles NFock= 7 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 0.000012755 -0.000004384 0.000055616 2 9 0.000003069 -0.000005052 0.000008268 3 9 0.000029806 0.000001700 0.000005929 4 8 -0.000007998 -0.000036641 0.000007866 5 7 -0.000007226 -0.000047227 -0.000073418 6 7 -0.000027412 0.000007688 -0.000021480 7 7 0.000014360 0.000001247 0.000038017 8 7 -0.000066209 0.000028271 0.000022257 9 7 0.000052938 0.000014964 -0.000024901 10 6 0.000061568 0.000057948 -0.000064817 11 6 -0.000015453 -0.000057540 0.000059035 12 6 0.000013569 0.000000157 0.000028430 13 6 -0.000012005 -0.000029535 0.000076961 14 6 -0.000000770 0.000007276 -0.000005646 15 6 -0.000004902 0.000027283 -0.000071654 16 6 -0.000008994 0.000005468 -0.000042744 17 6 -0.000037912 -0.000003165 -0.000043200 18 6 0.000026388 -0.000017353 0.000018080 19 6 0.000031277 -0.000003753 0.000032783 20 6 0.000045109 0.000018762 -0.000005964 21 6 0.000006509 0.000075368 0.000010132 22 6 -0.000020004 -0.000000313 -0.000020800 23 6 -0.000064253 -0.000004733 -0.000001185 24 6 -0.000017482 0.000006111 0.000014821 25 6 0.000014039 -0.000030925 0.000032668 26 6 0.000008294 -0.000012532 0.000037160 27 6 0.000015509 0.000005818 -0.000048872 28 6 0.000043179 -0.000005072 0.000026350 29 6 -0.000027091 0.000010780 -0.000040086 30 6 0.000012296 0.000004143 -0.000009672 31 6 -0.000091167 -0.000022425 0.000034029 32 1 0.000002871 0.000010016 -0.000022318 33 1 -0.000003613 -0.000002095 0.000015050 34 1 0.000013062 0.000006342 0.000002020 35 1 0.000005383 -0.000002423 -0.000017554 36 1 0.000009584 0.000004045 0.000007086 37 1 -0.000004112 0.000008687 0.000004915 38 1 -0.000003128 0.000003544 0.000000259 39 1 -0.000007427 0.000001040 0.000000481 40 1 -0.000006574 -0.000001625 0.000002709 41 1 -0.000005635 0.000001547 -0.000005521 42 1 0.000010787 -0.000012481 -0.000014595 43 1 -0.000001976 -0.000010330 0.000005063 44 1 0.000002465 -0.000008734 0.000008092 45 1 0.000007675 0.000010951 -0.000020808 46 1 0.000011412 0.000003275 0.000003361 47 1 -0.000005972 -0.000004107 0.000000369 48 1 -0.000006587 0.000000016 -0.000002572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091167 RMS 0.000027096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059701 RMS 0.000014788 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.79D-07 DEPred=-6.68D-07 R= 8.67D-01 Trust test= 8.67D-01 RLast= 6.53D-03 DXMaxT set to 3.02D-01 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00264 0.00375 0.00582 0.00659 0.00911 Eigenvalues --- 0.01010 0.01183 0.01318 0.01514 0.01671 Eigenvalues --- 0.01696 0.01708 0.01796 0.01872 0.01986 Eigenvalues --- 0.02056 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02171 0.02180 0.02188 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02248 Eigenvalues --- 0.02260 0.02394 0.02441 0.02502 0.02552 Eigenvalues --- 0.02600 0.02722 0.03977 0.04886 0.05106 Eigenvalues --- 0.05468 0.05641 0.05682 0.05913 0.06233 Eigenvalues --- 0.06447 0.07515 0.08452 0.09174 0.12669 Eigenvalues --- 0.14704 0.15951 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16014 0.16053 0.16073 0.16195 0.16866 Eigenvalues --- 0.17284 0.18744 0.20181 0.21973 0.22334 Eigenvalues --- 0.22521 0.22835 0.23353 0.23637 0.24114 Eigenvalues --- 0.24141 0.24522 0.24839 0.24977 0.24996 Eigenvalues --- 0.25012 0.25153 0.25243 0.25872 0.27250 Eigenvalues --- 0.27405 0.28297 0.28925 0.29378 0.29570 Eigenvalues --- 0.30674 0.32333 0.33029 0.34198 0.34406 Eigenvalues --- 0.34452 0.34490 0.34565 0.34833 0.35314 Eigenvalues --- 0.35339 0.35353 0.35386 0.35438 0.35476 Eigenvalues --- 0.35556 0.35778 0.35886 0.35891 0.36064 Eigenvalues --- 0.36654 0.39736 0.41125 0.41540 0.42240 Eigenvalues --- 0.42843 0.43288 0.44603 0.45400 0.45888 Eigenvalues --- 0.46546 0.47039 0.47362 0.47567 0.47653 Eigenvalues --- 0.47676 0.47978 0.48802 0.49433 0.51996 Eigenvalues --- 0.52692 0.53098 0.55202 0.56343 0.60323 Eigenvalues --- 0.62364 0.65176 1.26149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.16541408D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18734 0.01008 0.09486 -0.19565 -0.07183 RFO-DIIS coefs: -0.01925 0.00383 -0.00009 -0.00929 Iteration 1 RMS(Cart)= 0.00213644 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30506 0.00004 -0.00010 0.00015 0.00005 3.30512 R2 3.23618 -0.00002 0.00008 -0.00010 -0.00002 3.23616 R3 2.55764 0.00001 -0.00002 0.00001 -0.00001 2.55763 R4 2.53761 -0.00003 0.00001 -0.00004 -0.00003 2.53758 R5 2.66324 -0.00002 0.00002 -0.00006 -0.00004 2.66320 R6 1.84563 0.00000 0.00004 -0.00001 0.00003 1.84565 R7 2.55288 -0.00005 0.00010 -0.00018 -0.00008 2.55280 R8 2.73033 0.00002 0.00001 0.00005 0.00006 2.73039 R9 2.53355 0.00004 -0.00007 0.00011 0.00004 2.53359 R10 2.45224 -0.00000 -0.00001 0.00002 0.00001 2.45225 R11 2.59985 0.00003 -0.00006 0.00009 0.00003 2.59988 R12 2.50110 0.00001 -0.00001 0.00002 0.00001 2.50111 R13 2.50235 -0.00001 0.00004 -0.00004 -0.00000 2.50235 R14 2.55794 0.00001 -0.00005 0.00005 -0.00000 2.55794 R15 2.19875 0.00006 -0.00003 0.00006 0.00003 2.19878 R16 2.94131 0.00001 -0.00005 0.00005 -0.00000 2.94131 R17 2.92865 0.00004 -0.00008 0.00020 0.00011 2.92876 R18 2.89453 0.00003 -0.00009 0.00020 0.00011 2.89464 R19 2.89076 -0.00000 0.00006 -0.00005 0.00001 2.89077 R20 2.84002 -0.00002 0.00009 -0.00010 -0.00002 2.84000 R21 2.06888 -0.00002 0.00006 -0.00011 -0.00005 2.06883 R22 2.06446 -0.00000 0.00000 -0.00001 -0.00001 2.06445 R23 2.05753 -0.00001 0.00002 -0.00003 -0.00001 2.05752 R24 2.63703 -0.00002 0.00001 0.00000 0.00002 2.63705 R25 2.63772 0.00005 -0.00008 0.00013 0.00006 2.63778 R26 2.06167 0.00001 -0.00004 0.00005 0.00001 2.06168 R27 2.06586 -0.00001 0.00000 -0.00004 -0.00003 2.06583 R28 2.06565 -0.00001 0.00000 -0.00002 -0.00002 2.06562 R29 2.61887 -0.00001 -0.00001 -0.00003 -0.00004 2.61883 R30 2.63061 -0.00002 0.00004 -0.00006 -0.00001 2.63060 R31 2.04911 -0.00000 0.00001 -0.00002 -0.00001 2.04910 R32 2.59531 0.00000 0.00000 0.00001 0.00001 2.59532 R33 2.77359 0.00001 0.00003 0.00001 0.00005 2.77363 R34 2.62421 0.00002 0.00002 0.00003 0.00006 2.62426 R35 2.04818 0.00001 -0.00000 0.00002 0.00002 2.04820 R36 2.62254 0.00003 -0.00004 0.00006 0.00002 2.62256 R37 2.04959 0.00001 -0.00001 0.00003 0.00002 2.04961 R38 2.04239 -0.00001 0.00003 -0.00006 -0.00003 2.04236 R39 2.04317 0.00000 0.00000 0.00001 0.00001 2.04318 R40 2.65242 0.00003 -0.00003 0.00009 0.00006 2.65248 R41 2.65240 0.00004 -0.00000 0.00011 0.00010 2.65251 R42 2.04324 -0.00001 0.00003 -0.00005 -0.00002 2.04322 R43 2.61864 0.00000 -0.00004 0.00001 -0.00003 2.61861 R44 2.05095 -0.00002 0.00003 -0.00008 -0.00004 2.05090 R45 2.61977 -0.00002 0.00000 -0.00005 -0.00005 2.61972 R46 2.04985 -0.00001 0.00001 -0.00004 -0.00004 2.04981 R47 2.65197 0.00003 0.00000 0.00007 0.00007 2.65204 R48 2.05080 -0.00000 0.00002 -0.00001 0.00000 2.05080 R49 2.65020 0.00003 -0.00004 0.00007 0.00004 2.65024 R50 2.05100 -0.00000 0.00002 -0.00000 0.00001 2.05101 R51 2.69962 -0.00004 0.00004 -0.00012 -0.00009 2.69954 A1 1.56220 -0.00001 0.00006 -0.00008 -0.00002 1.56219 A2 1.85966 -0.00000 0.00008 -0.00016 -0.00008 1.85959 A3 2.09160 0.00002 0.00013 0.00003 0.00016 2.09176 A4 1.91270 -0.00002 -0.00002 0.00001 -0.00001 1.91269 A5 2.26682 0.00000 -0.00004 0.00009 0.00005 2.26688 A6 1.95526 -0.00002 0.00009 -0.00011 -0.00001 1.95525 A7 1.79118 -0.00001 0.00020 -0.00025 -0.00004 1.79113 A8 1.79084 -0.00006 0.00033 -0.00046 -0.00013 1.79072 A9 1.87900 0.00000 -0.00007 -0.00004 -0.00012 1.87888 A10 1.90071 0.00002 0.00006 0.00013 0.00019 1.90090 A11 1.93581 0.00000 0.00007 0.00009 0.00016 1.93597 A12 1.92280 -0.00002 0.00014 -0.00017 -0.00003 1.92276 A13 1.90993 -0.00001 0.00007 -0.00018 -0.00011 1.90982 A14 1.91535 0.00001 -0.00026 0.00017 -0.00009 1.91525 A15 1.94113 0.00001 0.00003 -0.00001 0.00002 1.94115 A16 1.94635 -0.00001 0.00009 -0.00012 -0.00004 1.94631 A17 1.85784 -0.00001 0.00007 -0.00004 0.00003 1.85787 A18 1.92594 0.00000 0.00003 0.00000 0.00003 1.92598 A19 1.90666 -0.00000 -0.00009 0.00005 -0.00005 1.90661 A20 1.88343 0.00001 -0.00013 0.00014 0.00000 1.88344 A21 1.91733 0.00004 -0.00003 0.00023 0.00020 1.91753 A22 1.90172 -0.00001 0.00008 -0.00006 0.00002 1.90173 A23 1.88249 -0.00002 -0.00011 -0.00003 -0.00015 1.88234 A24 1.89993 -0.00000 0.00014 0.00001 0.00015 1.90008 A25 1.95500 -0.00001 -0.00019 0.00005 -0.00014 1.95486 A26 1.90673 -0.00000 0.00013 -0.00021 -0.00008 1.90665 A27 2.14212 0.00000 -0.00018 0.00013 -0.00005 2.14206 A28 2.10632 0.00001 0.00010 -0.00003 0.00007 2.10638 A29 2.03470 -0.00001 0.00008 -0.00010 -0.00002 2.03468 A30 1.92330 0.00002 -0.00009 0.00023 0.00013 1.92344 A31 1.92859 -0.00001 0.00003 -0.00009 -0.00006 1.92852 A32 1.92280 -0.00002 0.00005 -0.00014 -0.00009 1.92270 A33 1.89841 -0.00000 0.00003 -0.00001 0.00001 1.89842 A34 1.89640 -0.00000 -0.00002 0.00003 0.00001 1.89641 A35 1.89366 0.00001 0.00001 -0.00001 -0.00000 1.89366 A36 1.98369 0.00001 -0.00008 0.00009 0.00001 1.98370 A37 2.12120 -0.00003 0.00017 -0.00019 -0.00001 2.12118 A38 2.17825 0.00003 -0.00009 0.00010 0.00001 2.17826 A39 2.08191 -0.00001 -0.00003 0.00004 0.00000 2.08191 A40 2.04601 -0.00001 0.00010 -0.00012 -0.00001 2.04600 A41 2.15524 0.00002 -0.00007 0.00008 0.00001 2.15525 A42 2.13212 0.00000 -0.00003 0.00005 0.00001 2.13214 A43 2.05823 0.00000 -0.00002 0.00005 0.00003 2.05826 A44 2.09281 -0.00001 0.00006 -0.00010 -0.00004 2.09277 A45 2.00225 -0.00000 -0.00001 0.00000 -0.00001 2.00224 A46 2.07489 0.00001 -0.00001 0.00005 0.00004 2.07493 A47 2.20596 -0.00001 0.00002 -0.00006 -0.00004 2.20592 A48 2.04853 -0.00000 0.00001 -0.00001 0.00001 2.04853 A49 2.11119 0.00000 0.00000 0.00003 0.00003 2.11122 A50 2.12347 -0.00000 -0.00002 -0.00002 -0.00004 2.12343 A51 2.06620 -0.00000 -0.00001 -0.00000 -0.00001 2.06619 A52 2.12220 0.00000 -0.00000 0.00001 0.00001 2.12221 A53 2.09478 -0.00000 0.00001 -0.00001 0.00001 2.09479 A54 1.92652 0.00004 -0.00018 0.00027 0.00008 1.92660 A55 2.14158 -0.00003 0.00017 -0.00022 -0.00005 2.14153 A56 2.21504 -0.00000 0.00002 -0.00004 -0.00003 2.21502 A57 1.92136 0.00002 -0.00007 0.00010 0.00003 1.92139 A58 2.10906 -0.00002 0.00004 -0.00013 -0.00008 2.10898 A59 2.25270 0.00000 0.00003 0.00002 0.00005 2.25275 A60 2.06864 0.00001 -0.00004 0.00004 -0.00000 2.06864 A61 2.08497 -0.00000 0.00002 -0.00002 0.00000 2.08498 A62 2.12957 -0.00001 0.00002 -0.00002 -0.00000 2.12957 A63 2.12443 -0.00001 0.00001 -0.00006 -0.00005 2.12438 A64 2.08292 0.00000 0.00001 0.00003 0.00003 2.08296 A65 2.07583 0.00001 -0.00002 0.00004 0.00002 2.07585 A66 2.00332 0.00004 -0.00033 0.00044 0.00011 2.00343 A67 2.12255 -0.00003 0.00015 -0.00025 -0.00010 2.12245 A68 2.15729 -0.00002 0.00018 -0.00020 -0.00001 2.15728 A69 2.10806 -0.00001 0.00001 -0.00002 -0.00001 2.10805 A70 2.09962 0.00001 -0.00000 0.00007 0.00006 2.09968 A71 2.07544 -0.00000 -0.00000 -0.00005 -0.00005 2.07539 A72 2.10859 0.00000 -0.00002 0.00003 0.00001 2.10860 A73 2.07389 0.00000 -0.00002 0.00004 0.00001 2.07390 A74 2.10071 -0.00001 0.00004 -0.00007 -0.00002 2.10068 A75 2.08935 -0.00002 0.00005 -0.00010 -0.00005 2.08930 A76 2.10119 0.00000 0.00000 -0.00002 -0.00002 2.10117 A77 2.09262 0.00002 -0.00005 0.00012 0.00007 2.09269 A78 2.08872 -0.00002 0.00006 -0.00012 -0.00006 2.08866 A79 2.10229 0.00000 -0.00002 0.00001 -0.00001 2.10228 A80 2.09217 0.00002 -0.00004 0.00011 0.00007 2.09224 A81 2.09580 0.00003 -0.00008 0.00017 0.00009 2.09589 A82 2.09332 -0.00002 0.00004 -0.00009 -0.00005 2.09328 A83 2.09406 -0.00001 0.00003 -0.00008 -0.00005 2.09401 A84 3.14181 -0.00001 0.00030 -0.00048 -0.00018 3.14162 A85 3.14123 0.00000 0.00002 0.00016 0.00017 3.14140 D1 0.00514 -0.00000 0.00011 -0.00021 -0.00010 0.00504 D2 -3.12660 -0.00000 -0.00003 -0.00016 -0.00019 -3.12678 D3 -0.00433 -0.00000 0.00005 -0.00003 0.00002 -0.00430 D4 3.12560 0.00000 0.00006 0.00019 0.00025 3.12585 D5 -2.85336 -0.00000 -0.00093 0.00018 -0.00076 -2.85411 D6 -0.76880 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0.00028 0.00028 -0.00184 D25 3.13234 0.00001 0.00004 0.00025 0.00029 3.13263 D26 0.01794 -0.00001 -0.00006 -0.00038 -0.00044 0.01750 D27 -3.13347 0.00000 -0.00010 0.00006 -0.00005 -3.13351 D28 -0.00976 0.00000 0.00003 0.00006 0.00009 -0.00968 D29 3.13912 0.00000 -0.00001 0.00009 0.00008 3.13920 D30 -0.93799 0.00001 -0.00002 0.00021 0.00019 -0.93779 D31 1.22001 0.00001 0.00011 0.00011 0.00022 1.22023 D32 -3.01314 0.00001 0.00004 0.00018 0.00022 -3.01292 D33 -3.00843 -0.00000 -0.00012 0.00017 0.00005 -3.00838 D34 -0.85043 -0.00000 0.00000 0.00008 0.00008 -0.85035 D35 1.19960 -0.00001 -0.00007 0.00015 0.00008 1.19968 D36 1.16745 0.00001 0.00007 0.00019 0.00026 1.16771 D37 -2.95774 0.00001 0.00019 0.00009 0.00029 -2.95745 D38 -0.90770 0.00001 0.00012 0.00017 0.00029 -0.90742 D39 1.23592 0.00001 -0.00018 0.00013 -0.00005 1.23587 D40 -0.84511 -0.00000 -0.00034 0.00006 -0.00028 -0.84538 D41 -2.95555 0.00001 -0.00047 0.00028 -0.00019 -2.95574 D42 -2.99018 0.00001 -0.00015 0.00006 -0.00009 -2.99027 D43 1.21198 0.00000 -0.00031 -0.00001 -0.00032 1.21166 D44 -0.89846 0.00001 -0.00044 0.00021 -0.00023 -0.89869 D45 -0.88613 -0.00001 -0.00014 -0.00017 -0.00031 -0.88644 D46 -2.96715 -0.00002 -0.00030 -0.00024 -0.00054 -2.96769 D47 1.20559 -0.00001 -0.00043 -0.00002 -0.00045 1.20514 D48 -3.05745 -0.00001 -0.00041 -0.00013 -0.00054 -3.05799 D49 0.07256 -0.00001 -0.00049 -0.00009 -0.00058 0.07198 D50 1.15526 -0.00001 -0.00041 -0.00002 -0.00043 1.15483 D51 -1.99793 -0.00001 -0.00049 0.00002 -0.00047 -1.99839 D52 -0.95657 0.00002 -0.00047 0.00020 -0.00026 -0.95683 D53 2.17343 0.00002 -0.00054 0.00024 -0.00030 2.17313 D54 1.11551 -0.00000 -0.00015 0.00020 0.00005 1.11556 D55 -0.98303 -0.00000 -0.00014 0.00013 -0.00001 -0.98305 D56 -3.07534 0.00000 -0.00020 0.00029 0.00009 -3.07525 D57 -1.05407 0.00001 -0.00031 0.00037 0.00006 -1.05401 D58 3.13057 0.00000 -0.00030 0.00029 -0.00000 3.13057 D59 1.03827 0.00001 -0.00035 0.00046 0.00010 1.03837 D60 -3.12202 -0.00000 -0.00011 0.00018 0.00007 -3.12195 D61 1.06263 -0.00001 -0.00009 0.00010 0.00001 1.06263 D62 -1.02968 0.00000 -0.00015 0.00026 0.00011 -1.02957 D63 1.87928 -0.00001 -0.00135 -0.00001 -0.00136 1.87793 D64 -1.25132 -0.00001 -0.00150 0.00004 -0.00146 -1.25277 D65 -2.23732 -0.00000 -0.00123 -0.00011 -0.00134 -2.23866 D66 0.91526 -0.00000 -0.00138 -0.00006 -0.00143 0.91383 D67 -0.15523 0.00000 -0.00141 0.00003 -0.00138 -0.15660 D68 2.99736 -0.00000 -0.00155 0.00008 -0.00147 2.99588 D69 -0.00749 -0.00000 -0.00023 0.00009 -0.00014 -0.00762 D70 3.12600 0.00000 -0.00007 -0.00003 -0.00010 3.12590 D71 -3.13793 -0.00000 -0.00016 0.00006 -0.00010 -3.13803 D72 -0.00444 -0.00000 -0.00000 -0.00006 -0.00007 -0.00451 D73 -3.12826 0.00000 0.00002 0.00012 0.00014 -3.12812 D74 0.01992 -0.00000 0.00006 0.00005 0.00011 0.02003 D75 0.00243 0.00000 -0.00005 0.00015 0.00010 0.00253 D76 -3.13257 0.00000 -0.00001 0.00008 0.00007 -3.13250 D77 3.13659 0.00000 0.00018 -0.00015 0.00003 3.13661 D78 -0.00264 0.00000 0.00012 -0.00011 0.00001 -0.00264 D79 0.00294 -0.00000 0.00003 -0.00003 -0.00000 0.00294 D80 -3.13629 -0.00000 -0.00003 0.00000 -0.00002 -3.13631 D81 0.00089 -0.00000 0.00007 -0.00014 -0.00006 0.00083 D82 -3.14085 0.00000 -0.00003 0.00002 -0.00001 -3.14086 D83 3.13577 -0.00000 0.00003 -0.00007 -0.00003 3.13574 D84 -0.00598 0.00000 -0.00006 0.00009 0.00003 -0.00595 D85 0.00293 0.00000 -0.00019 0.00025 0.00006 0.00298 D86 -3.12576 -0.00000 -0.00020 0.00001 -0.00019 -3.12595 D87 3.13020 0.00000 0.00012 0.00001 0.00013 3.13033 D88 0.00151 -0.00000 0.00011 -0.00023 -0.00012 0.00139 D89 -2.96244 -0.00001 -0.00098 -0.00060 -0.00158 -2.96403 D90 0.18131 -0.00001 -0.00083 -0.00086 -0.00169 0.17962 D91 0.19400 -0.00001 -0.00130 -0.00036 -0.00166 0.19234 D92 -2.94542 -0.00001 -0.00115 -0.00061 -0.00177 -2.94719 D93 -3.14074 -0.00000 0.00009 -0.00014 -0.00005 -3.14079 D94 0.00070 0.00000 -0.00000 0.00005 0.00005 0.00075 D95 -0.00153 -0.00000 0.00015 -0.00018 -0.00003 -0.00156 D96 3.13991 0.00000 0.00005 0.00001 0.00007 3.13998 D97 3.13890 0.00000 -0.00014 0.00023 0.00009 3.13898 D98 -0.00254 0.00000 -0.00005 0.00003 -0.00001 -0.00255 D99 -0.00255 0.00000 -0.00004 0.00007 0.00003 -0.00252 D100 3.13920 -0.00000 0.00005 -0.00012 -0.00007 3.13913 D101 -3.13139 -0.00000 0.00004 -0.00020 -0.00017 -3.13156 D102 0.02307 -0.00000 -0.00002 -0.00025 -0.00027 0.02281 D103 0.00804 0.00000 -0.00011 0.00005 -0.00006 0.00799 D104 -3.12067 -0.00000 -0.00017 0.00001 -0.00016 -3.12083 D105 3.13319 0.00000 -0.00005 0.00020 0.00015 3.13334 D106 -0.00478 0.00000 -0.00006 0.00021 0.00015 -0.00463 D107 -0.00630 -0.00000 0.00009 -0.00005 0.00004 -0.00626 D108 3.13892 -0.00000 0.00009 -0.00004 0.00005 3.13896 D109 -0.00440 0.00000 0.00006 -0.00002 0.00004 -0.00436 D110 -3.13960 0.00000 -0.00002 0.00001 -0.00001 -3.13960 D111 3.12450 0.00000 0.00012 0.00002 0.00014 3.12464 D112 -0.01070 0.00000 0.00004 0.00005 0.00009 -0.01061 D113 0.00094 0.00000 -0.00003 0.00002 -0.00000 0.00093 D114 -3.13831 -0.00000 0.00000 -0.00002 -0.00001 -3.13832 D115 3.13885 0.00000 -0.00002 0.00001 -0.00001 3.13884 D116 -0.00039 -0.00000 0.00001 -0.00003 -0.00002 -0.00041 D117 -0.00110 -0.00000 0.00001 -0.00001 -0.00000 -0.00110 D118 -3.13987 0.00000 -0.00003 0.00003 -0.00001 -3.13988 D119 3.13413 -0.00000 0.00009 -0.00004 0.00005 3.13418 D120 -0.00464 0.00000 0.00005 -0.00001 0.00004 -0.00460 D121 0.00282 -0.00000 -0.00002 0.00001 -0.00002 0.00280 D122 3.14159 -0.00000 0.00001 -0.00003 -0.00001 3.14158 D123 -3.14111 0.00000 -0.00006 0.00005 -0.00001 -3.14112 D124 -0.00234 0.00000 -0.00002 0.00001 -0.00000 -0.00234 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.011989 0.000006 NO RMS Displacement 0.002137 0.000004 NO Predicted change in Energy=-2.039900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762497 -1.628867 2.628247 2 9 0 -3.562901 -1.021153 1.750498 3 9 0 -6.952990 -0.907464 -1.482614 4 8 0 -0.769572 0.276709 -1.202072 5 7 0 -2.140700 1.986677 0.764467 6 7 0 1.556877 -1.067883 0.257877 7 7 0 -1.856643 2.697187 -0.348803 8 7 0 -3.729190 3.485516 0.630138 9 7 0 8.615098 0.924406 -1.747211 10 6 0 -1.498125 -0.215614 -0.100721 11 6 0 -0.872672 -1.581512 0.306385 12 6 0 -1.383703 0.794341 1.069273 13 6 0 -2.971674 -0.418845 -0.466365 14 6 0 -0.801866 -2.535751 -0.887138 15 6 0 0.489812 -1.404208 0.915313 16 6 0 -3.934341 -0.805264 0.467058 17 6 0 -3.417380 -0.207196 -1.772106 18 6 0 2.656567 -0.962976 1.077932 19 6 0 -5.274292 -0.976151 0.157483 20 6 0 -4.751774 -0.367453 -2.134757 21 6 0 -3.263511 2.458808 1.324746 22 6 0 2.412673 -1.230461 2.402752 23 6 0 -5.659788 -0.749508 -1.157247 24 6 0 3.943855 -0.572030 0.491145 25 6 0 -2.838157 3.584384 -0.384026 26 6 0 5.140852 -0.648712 1.220188 27 6 0 3.983427 -0.106453 -0.832446 28 6 0 6.343945 -0.263322 0.650770 29 6 0 5.181131 0.280074 -1.413756 30 6 0 6.369022 0.204610 -0.672084 31 6 0 7.606892 0.601203 -1.264619 32 1 0 -1.530208 -2.008011 1.070770 33 1 0 -0.333469 1.064685 1.201148 34 1 0 -1.768399 0.383994 2.001523 35 1 0 -0.134012 -2.134827 -1.651011 36 1 0 -1.793740 -2.675201 -1.325093 37 1 0 -0.423356 -3.510393 -0.568348 38 1 0 -0.986485 1.226032 -1.277124 39 1 0 -2.686003 0.085402 -2.517267 40 1 0 -5.988584 -1.272963 0.916723 41 1 0 -5.087925 -0.201167 -3.152463 42 1 0 -3.689919 2.036280 2.223474 43 1 0 3.096049 -1.204813 3.240215 44 1 0 -2.902481 4.327509 -1.166759 45 1 0 5.138658 -1.023590 2.238676 46 1 0 3.057686 -0.050268 -1.394982 47 1 0 7.265910 -0.327001 1.219682 48 1 0 5.204505 0.642058 -2.436693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455202 0.000000 3 F 8.772021 4.686006 0.000000 4 O 4.544205 4.266709 6.302034 0.000000 5 N 4.997438 3.470152 6.048434 2.944700 0.000000 6 N 2.562108 5.333126 8.687514 3.058063 4.822764 7 N 5.868344 4.598308 6.344430 2.787204 1.350882 8 N 7.093984 4.646819 5.844218 4.734214 2.188119 9 N 9.344901 12.818846 15.677727 9.422776 11.096131 10 C 3.815097 2.887768 5.669554 1.409307 2.451844 11 C 2.840258 3.104319 6.373785 2.395633 3.814408 12 C 3.592841 2.917018 6.358084 2.409172 1.444859 13 C 4.998481 2.372089 4.137921 2.423699 2.827012 14 C 3.953176 4.107851 6.390793 2.830222 4.997262 15 C 1.748992 4.155568 7.835312 2.982423 4.294234 16 C 5.235394 1.353438 3.594984 3.737970 3.331746 17 C 6.233428 3.618348 3.615898 2.751361 3.588480 18 C 2.536609 6.255997 9.945002 4.298100 5.640256 19 C 6.555420 2.338500 2.347907 4.869348 4.355017 20 C 7.394901 4.115332 2.358443 4.140384 4.556878 21 C 5.883616 3.518669 5.729338 4.167265 1.340718 22 C 1.712500 6.014709 10.144755 5.039147 5.810952 23 C 7.506596 3.595234 1.342827 4.996934 4.854243 24 C 3.975569 7.624898 11.079237 5.079738 6.606323 25 C 7.015445 5.127613 6.189947 3.986095 2.087617 26 C 4.702481 8.727844 12.394883 6.454213 7.757188 27 C 4.966742 8.028408 10.984970 4.782723 6.666053 28 C 6.076816 9.996465 13.482386 7.370671 8.778646 29 C 6.285393 9.389557 12.192288 5.954468 7.827283 30 C 6.759212 10.296334 13.392897 7.158604 8.812197 31 C 8.183726 11.682776 14.639459 8.382981 10.052476 32 H 2.797495 2.359610 6.094058 3.311242 4.052660 33 H 3.239286 3.883521 7.410129 2.566429 2.075295 34 H 3.293907 2.292965 6.378641 3.357408 2.058522 35 H 4.401338 4.956593 6.930602 2.533967 5.181518 36 H 4.822661 3.914724 5.455967 3.126952 5.120522 37 H 3.894177 4.629266 7.088529 3.855336 5.911299 38 H 5.144056 4.566647 6.339813 0.976677 2.465540 39 H 6.427067 4.495246 4.501497 2.332176 3.831707 40 H 6.973742 2.577310 2.611606 5.841991 5.045259 41 H 8.347597 5.199722 2.601099 4.762411 5.367973 42 H 5.781103 3.096407 5.748770 4.833103 2.128671 43 H 2.449448 6.826024 11.107508 6.072220 6.613508 44 H 7.956919 6.128192 6.626562 4.578158 3.128808 45 H 4.434965 8.715242 12.651856 6.959649 8.013991 46 H 4.893490 7.393838 10.047692 3.846041 5.986283 47 H 6.780361 10.864012 14.485043 8.414174 9.697662 48 H 7.109300 9.857294 12.292923 6.111249 8.124497 6 7 8 9 10 6 N 0.000000 7 N 5.118196 0.000000 8 N 6.986740 2.255266 0.000000 9 N 7.603162 10.712406 12.829362 0.000000 10 C 3.191864 2.945248 4.382941 10.309600 0.000000 11 C 2.483723 4.439002 5.825744 10.025700 1.556472 12 C 3.573969 2.419800 3.596745 10.388720 1.549835 13 C 4.631798 3.311611 4.125552 11.734487 1.531778 14 C 3.004890 5.365258 6.864911 10.069340 2.546814 15 C 1.297676 4.891347 6.464573 8.861814 2.529224 16 C 5.501473 4.153266 4.298776 12.860138 2.570060 17 C 5.441034 3.591257 4.416347 12.085597 2.545022 18 C 1.375795 5.983429 7.795351 6.859135 4.382834 19 C 6.832523 5.042823 4.745230 14.147619 3.860638 20 C 6.783390 4.578585 4.851361 13.434745 3.840129 21 C 6.067281 2.199289 1.324186 12.364977 3.507289 22 C 2.315018 6.420634 7.943871 7.767607 4.753066 23 C 7.360992 5.195884 4.985718 14.384798 4.326746 24 C 2.449071 6.711115 8.680935 5.391667 5.485662 25 C 6.432103 1.323529 1.353604 11.836840 4.039298 26 C 3.734518 7.913388 9.803961 4.832240 6.782949 27 C 2.828656 6.496208 8.632836 4.832374 5.531252 28 C 4.870082 8.775728 10.748129 3.509864 7.878139 29 C 4.212666 7.517102 9.687424 3.509770 6.825117 30 C 5.063675 8.601105 10.697384 2.592076 7.899054 31 C 6.458059 9.736034 11.849731 1.163544 9.215378 32 H 3.327871 4.925508 5.933677 10.930110 2.141520 33 H 3.001835 2.717991 4.209205 9.422809 2.165745 34 H 4.025632 3.298891 3.917249 11.052695 2.202728 35 H 2.764296 5.292595 7.051043 9.269039 2.819145 36 H 4.039295 5.460737 6.747098 11.021763 2.763339 37 H 3.251127 6.374682 7.829921 10.136608 3.497053 38 H 3.753261 1.945058 4.033033 9.617814 1.929778 39 H 5.199377 3.494495 4.749229 11.358336 2.709494 40 H 7.576947 5.868269 5.275425 15.006415 4.724129 41 H 7.518977 5.167412 5.453977 13.820799 4.711688 42 H 6.405331 3.227121 2.154193 12.977520 3.908564 43 H 3.358890 7.255055 8.683064 7.737435 5.766005 44 H 7.143229 2.102565 2.149707 12.023837 4.873255 45 H 4.093248 8.335074 10.077607 5.636277 7.083255 46 H 2.453551 5.726572 7.916096 5.653218 4.738973 47 H 5.836697 9.737907 11.652256 3.491244 8.863644 48 H 4.846627 7.644779 9.864158 3.491024 7.149658 11 12 13 14 15 11 C 0.000000 12 C 2.547122 0.000000 13 C 2.520863 2.520250 0.000000 14 C 1.529732 3.905841 3.060459 0.000000 15 C 1.502862 2.892642 3.855108 2.489508 0.000000 16 C 3.162625 3.070367 1.395466 3.826334 4.486958 17 C 3.561517 3.634880 1.395854 3.611959 4.890931 18 C 3.665160 4.405907 5.861572 4.277368 2.217195 19 C 4.445547 4.370662 2.449862 4.850379 5.829445 20 C 4.741366 4.791606 2.440273 4.675451 6.152399 21 C 4.803890 2.523766 3.402078 5.991472 5.401663 22 C 3.912990 4.504493 6.154815 4.781257 2.437224 23 C 5.074537 5.062190 2.795105 5.182956 6.522401 24 C 4.924645 5.530287 6.983183 5.317681 3.578107 25 C 5.570124 3.465812 4.006301 6.469594 6.135935 26 C 6.153668 6.683935 8.289173 6.581613 4.721853 27 C 5.201388 5.764898 6.971732 5.366890 4.116330 28 C 7.344099 7.810911 9.383653 7.654522 5.970132 29 C 6.562996 7.037538 8.237370 6.633434 5.501803 30 C 7.522617 7.967738 9.363740 7.679679 6.298669 31 C 8.895803 9.290595 10.657569 8.982772 7.708865 32 H 1.094778 2.806179 2.639329 2.154622 2.114054 33 H 2.844943 1.092460 3.455660 4.188492 2.618191 34 H 2.745730 1.088791 2.860575 4.219414 3.078479 35 H 2.164064 4.188281 3.521407 1.090995 2.740252 36 H 2.169387 4.235427 2.686277 1.093190 3.442303 37 H 2.165092 4.704765 4.007743 1.093081 2.733340 38 H 3.225331 2.418619 2.702578 3.786447 3.728859 39 H 3.746970 3.880960 2.131214 3.616315 4.907886 40 H 5.161421 5.049945 3.426980 5.634766 6.479725 41 H 5.624708 5.703977 3.426518 5.380732 7.007514 42 H 4.969963 2.862381 3.711973 6.238607 5.569416 43 H 4.949749 5.364493 7.153583 5.830968 3.498200 44 H 6.419253 4.448573 4.798251 7.182973 6.978199 45 H 6.338858 6.871213 8.570907 6.880928 4.848498 46 H 4.548304 5.148966 6.111576 4.618622 3.710066 47 H 8.285193 8.723292 10.375901 8.625907 6.867934 48 H 7.028571 7.464547 8.476887 6.969654 6.136079 16 17 18 19 20 16 C 0.000000 17 C 2.374613 0.000000 18 C 6.621035 6.751795 0.000000 19 C 1.385824 2.786167 7.984104 0.000000 20 C 2.762122 1.392052 8.096884 2.428560 0.000000 21 C 3.440902 4.089223 6.842283 4.147853 4.708593 22 C 6.649233 7.243344 1.373383 8.012200 8.524264 23 C 2.370368 2.387583 8.614137 1.388700 1.387798 24 C 7.881685 7.709941 1.467743 9.233032 9.085769 25 C 4.603799 4.079012 7.280644 5.198698 4.726945 26 C 9.107735 9.077009 2.508121 10.474339 10.449824 27 C 8.054073 7.460902 2.478656 9.351027 8.835603 28 C 10.294203 10.057681 3.777399 11.650532 11.440498 29 C 9.370552 8.619758 3.758604 10.647195 9.980067 30 C 10.415219 9.856637 4.267100 11.732397 11.231153 31 C 11.754868 11.065515 5.695606 13.055088 12.427070 32 H 2.755163 3.858276 4.315232 3.989611 4.831700 33 H 4.123333 4.468605 3.614817 5.446649 5.718454 34 H 2.908646 4.160399 4.716743 4.188288 5.154999 35 H 4.549336 3.809321 4.075254 5.570966 4.968032 36 H 3.360155 2.987821 5.339614 4.147173 3.838127 37 H 4.551572 4.617827 4.322673 5.520942 5.573770 38 H 3.982235 2.865031 4.858999 5.029215 4.177576 39 H 3.355269 1.084339 6.524385 3.870456 2.149140 40 H 2.154264 3.869980 8.652208 1.083861 3.414846 41 H 3.846637 2.167059 8.857412 3.404567 1.084607 42 H 3.349494 4.590438 7.112361 3.981619 5.089170 43 H 7.568119 8.279092 2.219707 8.922900 9.548814 44 H 5.484474 4.603815 7.995679 5.958851 5.138052 45 H 9.246924 9.484654 2.740763 10.618999 10.834117 46 H 7.275002 6.487937 2.666315 8.525800 7.850831 47 H 11.235693 11.094946 4.655170 12.601838 12.477124 48 H 9.697681 8.689062 4.628251 10.915747 10.011881 21 22 23 24 25 21 C 0.000000 22 C 6.855062 0.000000 23 C 4.711234 8.835697 0.000000 24 C 7.863014 2.536196 9.745700 0.000000 25 C 2.089916 7.649842 5.228967 8.002336 0.000000 26 C 8.961079 3.029827 11.059665 1.403633 9.173722 27 C 7.984494 3.767913 9.670089 1.403646 7.769000 28 C 10.008369 4.411315 12.148865 2.425121 10.009328 29 C 9.141020 4.950940 10.892721 2.426022 8.734288 30 C 10.092296 5.212172 12.076341 2.799591 9.812135 31 C 11.327893 6.616987 13.335695 4.228123 10.898342 32 H 4.798053 4.233801 4.858119 5.688881 5.924697 33 H 3.247153 3.775293 6.101066 4.634483 3.890388 34 H 2.645419 4.499868 5.138634 5.985405 4.132520 35 H 6.304790 4.872010 5.718139 4.864172 6.451900 36 H 5.961537 5.803276 4.322360 6.375112 6.415513 37 H 6.876165 4.697722 5.948908 5.369268 7.496739 38 H 3.670738 5.579437 5.075126 5.537875 3.128600 39 H 4.552762 7.206565 3.374927 7.310115 4.100822 40 H 4.638816 8.531777 2.164130 9.966231 5.933881 41 H 5.518093 9.390359 2.146763 9.746101 5.201547 42 H 1.080771 6.924259 4.803153 8.250985 3.149790 43 H 7.585193 1.081206 9.808653 2.945603 8.443124 44 H 3.135281 8.478403 5.777451 8.580586 1.081224 45 H 9.141050 2.738742 11.323156 2.164561 9.578181 46 H 7.324611 4.028856 8.748704 2.148257 6.999549 47 H 10.892221 5.076396 13.149220 3.409817 10.952761 48 H 9.442261 5.892442 11.027525 3.411082 8.806539 26 27 28 29 30 26 C 0.000000 27 C 2.418053 0.000000 28 C 1.385711 2.792236 0.000000 29 C 2.793193 1.386297 2.430984 0.000000 30 C 2.411898 2.411128 1.403400 1.402447 0.000000 31 C 3.717245 3.717129 2.451765 2.451466 1.428533 32 H 6.809777 6.135008 8.076052 7.513339 8.386362 33 H 5.736225 4.913518 6.830401 6.153385 7.012283 34 H 7.029560 6.430818 8.249466 7.744088 8.567262 35 H 6.186802 4.662366 7.124932 5.842840 6.980023 36 H 7.659875 6.341674 8.714535 7.575641 8.680462 37 H 6.507572 5.574612 7.604347 6.818550 7.742636 38 H 6.877171 5.164618 7.724646 6.241233 7.450695 39 H 8.704433 6.881623 9.575909 7.946536 9.241883 40 H 11.151059 10.191238 12.376646 11.515450 12.546631 41 H 11.133205 9.363807 12.048075 10.426323 11.729390 42 H 9.284303 8.532889 10.413453 9.747268 10.626456 43 H 2.927623 4.310499 4.259162 5.311488 5.291967 44 H 9.754768 8.196799 10.482154 9.043646 10.158926 45 H 1.085291 3.406977 2.133582 3.878351 3.390398 46 H 3.396591 1.084712 3.876853 2.149069 3.398896 47 H 2.149272 3.877443 1.085235 3.413186 2.160045 48 H 3.878520 2.150560 3.413278 1.085347 2.159006 31 32 33 34 35 31 C 0.000000 32 H 9.785123 0.000000 33 H 8.327313 3.300097 0.000000 34 H 9.930305 2.577736 1.778473 0.000000 35 H 8.219292 3.061623 4.290859 4.728286 0.000000 36 H 9.955419 2.500950 4.743525 4.519479 1.775648 37 H 9.048475 2.483744 4.906173 4.855886 1.774278 38 H 8.616072 4.033271 2.567936 3.474183 3.487388 39 H 10.381660 4.311873 4.507774 4.620673 3.491772 40 H 13.896320 4.521188 6.125832 4.661787 6.450742 41 H 12.859477 5.810141 6.569716 6.158347 5.525817 42 H 11.909835 4.727512 3.640729 2.543924 6.712246 43 H 6.625929 5.172415 4.590208 5.265124 5.934840 44 H 11.150868 6.857732 4.780464 5.184156 7.047035 45 H 4.583144 6.841554 5.948237 7.053011 6.645718 46 H 4.597465 5.564302 4.413949 5.917426 3.820716 47 H 2.673871 8.956542 7.725781 9.095907 8.140513 48 H 2.673367 8.042481 6.639401 8.269568 6.068620 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984167 4.822158 0.000000 39 H 3.136613 4.674142 2.393190 0.000000 40 H 4.958702 6.179263 6.006574 4.954239 0.000000 41 H 4.506859 6.275893 4.730286 2.500965 4.303278 42 H 6.195634 7.016430 4.496582 5.223830 4.235864 43 H 6.849389 5.675128 6.556100 8.261077 9.377304 44 H 7.091708 8.242383 3.647243 4.457153 6.725341 45 H 7.967836 6.708173 7.412086 9.223567 11.208267 46 H 5.516475 4.977293 4.242423 5.853878 9.416685 47 H 9.698824 8.512100 8.760592 10.638394 13.291660 48 H 7.824020 7.239225 6.325660 7.910529 11.840521 41 42 43 44 45 41 H 0.000000 42 H 5.988429 0.000000 43 H 10.433172 7.588664 0.000000 44 H 5.406301 4.166950 9.274179 0.000000 45 H 11.589813 9.343811 2.282142 10.241639 0.000000 46 H 8.334416 7.935810 4.776977 7.398690 4.298985 47 H 13.105294 11.252683 4.716020 11.434848 2.459428 48 H 10.351689 10.137642 6.331177 8.995472 4.963647 46 47 48 46 H 0.000000 47 H 4.962076 0.000000 48 H 2.484614 4.307847 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866183 0.0627874 0.0601768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0935915464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0393325917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000036 -0.000102 0.000034 Rot= 1.000000 0.000027 -0.000006 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2296 1773. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1335 231. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298528 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000014340 -0.000016205 0.000041061 2 9 0.000000210 -0.000005469 0.000016614 3 9 0.000019587 0.000004034 0.000004542 4 8 -0.000052769 0.000020083 0.000016131 5 7 0.000011550 -0.000018203 -0.000012784 6 7 -0.000025158 -0.000007012 -0.000007834 7 7 -0.000020225 -0.000036636 -0.000007200 8 7 -0.000005292 0.000018862 0.000028492 9 7 0.000020860 0.000013411 -0.000016164 10 6 0.000021432 0.000044260 -0.000037626 11 6 0.000001251 -0.000040507 0.000046581 12 6 -0.000004770 0.000008339 0.000013185 13 6 0.000003801 -0.000007597 0.000052207 14 6 0.000003386 0.000015331 0.000003674 15 6 0.000009210 0.000017587 -0.000073429 16 6 0.000007804 0.000017791 -0.000042659 17 6 -0.000017621 0.000001508 -0.000013029 18 6 0.000035517 0.000006791 0.000014058 19 6 0.000002184 -0.000002166 0.000003619 20 6 0.000032904 0.000011690 -0.000003540 21 6 -0.000022723 0.000002170 -0.000002638 22 6 -0.000018201 -0.000001325 -0.000015253 23 6 -0.000042500 -0.000011996 0.000013634 24 6 -0.000017919 0.000001958 -0.000003755 25 6 0.000024778 0.000003649 -0.000007622 26 6 -0.000012661 -0.000004769 0.000007246 27 6 0.000003140 -0.000011216 0.000007248 28 6 0.000028744 0.000006873 -0.000009522 29 6 -0.000004485 0.000008230 -0.000016372 30 6 -0.000000025 0.000002725 0.000000441 31 6 -0.000025105 -0.000018837 0.000017488 32 1 0.000001525 0.000006782 -0.000011812 33 1 0.000000820 -0.000000528 -0.000001017 34 1 0.000014609 -0.000000801 0.000006458 35 1 0.000000603 -0.000001359 -0.000006779 36 1 -0.000000289 0.000002426 -0.000000164 37 1 -0.000000488 0.000000159 0.000001835 38 1 0.000019617 -0.000013268 0.000008571 39 1 -0.000002202 0.000001541 -0.000003063 40 1 -0.000000503 -0.000000188 0.000000251 41 1 -0.000003260 0.000000827 0.000002495 42 1 0.000003958 -0.000017225 -0.000005684 43 1 -0.000003843 -0.000006344 0.000000254 44 1 -0.000000018 0.000001169 0.000004777 45 1 0.000003694 0.000004519 -0.000010777 46 1 -0.000002632 0.000000473 0.000001701 47 1 -0.000003636 -0.000000423 -0.000007685 48 1 0.000000802 -0.000001117 0.000003844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073429 RMS 0.000017263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068087 RMS 0.000010066 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= -1.64D-07 DEPred=-2.04D-07 R= 8.02D-01 Trust test= 8.02D-01 RLast= 6.52D-03 DXMaxT set to 3.02D-01 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00210 0.00370 0.00581 0.00660 0.00895 Eigenvalues --- 0.01009 0.01159 0.01319 0.01516 0.01674 Eigenvalues --- 0.01704 0.01724 0.01797 0.01899 0.01997 Eigenvalues --- 0.02055 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02168 0.02172 0.02176 0.02190 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02415 0.02483 0.02502 0.02546 Eigenvalues --- 0.02727 0.03030 0.03985 0.04903 0.05132 Eigenvalues --- 0.05482 0.05636 0.05680 0.05901 0.06221 Eigenvalues --- 0.06622 0.07782 0.08252 0.09206 0.12709 Eigenvalues --- 0.14726 0.15917 0.15976 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16019 0.16094 0.16229 0.16950 Eigenvalues --- 0.17275 0.18833 0.20389 0.21976 0.22334 Eigenvalues --- 0.22625 0.23206 0.23552 0.23640 0.24027 Eigenvalues --- 0.24191 0.24630 0.24788 0.24920 0.24996 Eigenvalues --- 0.25003 0.25161 0.25725 0.25962 0.27165 Eigenvalues --- 0.27469 0.28339 0.29270 0.29352 0.30546 Eigenvalues --- 0.32150 0.32878 0.33203 0.34222 0.34420 Eigenvalues --- 0.34452 0.34491 0.34555 0.34801 0.35282 Eigenvalues --- 0.35342 0.35350 0.35398 0.35440 0.35490 Eigenvalues --- 0.35565 0.35820 0.35887 0.35893 0.36150 Eigenvalues --- 0.36601 0.40579 0.41103 0.41540 0.42272 Eigenvalues --- 0.42846 0.43073 0.44673 0.45275 0.46088 Eigenvalues --- 0.46529 0.46848 0.47364 0.47561 0.47701 Eigenvalues --- 0.47914 0.48302 0.49165 0.50042 0.52000 Eigenvalues --- 0.52728 0.53514 0.55158 0.56221 0.60346 Eigenvalues --- 0.62395 0.65273 1.25837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.71693227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12840 0.30580 -0.24675 -0.20058 -0.09802 RFO-DIIS coefs: 0.01900 0.05425 0.01148 0.00648 0.01993 Iteration 1 RMS(Cart)= 0.00074472 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30512 0.00004 0.00012 0.00002 0.00013 3.30525 R2 3.23616 -0.00001 0.00007 -0.00010 -0.00003 3.23613 R3 2.55763 0.00002 0.00008 -0.00004 0.00004 2.55766 R4 2.53758 -0.00002 -0.00012 0.00006 -0.00006 2.53751 R5 2.66320 -0.00003 -0.00013 0.00004 -0.00009 2.66311 R6 1.84565 -0.00002 -0.00000 -0.00002 -0.00002 1.84563 R7 2.55280 -0.00001 -0.00002 -0.00003 -0.00005 2.55275 R8 2.73039 -0.00003 -0.00007 0.00003 -0.00004 2.73034 R9 2.53359 0.00001 0.00008 -0.00005 0.00003 2.53362 R10 2.45225 -0.00001 -0.00008 0.00005 -0.00003 2.45223 R11 2.59988 0.00003 0.00001 0.00004 0.00005 2.59993 R12 2.50111 -0.00000 0.00001 -0.00001 -0.00000 2.50111 R13 2.50235 0.00001 -0.00009 0.00009 -0.00001 2.50234 R14 2.55794 0.00002 -0.00001 0.00004 0.00003 2.55797 R15 2.19878 0.00003 -0.00000 0.00003 0.00002 2.19880 R16 2.94131 0.00002 0.00014 -0.00007 0.00008 2.94139 R17 2.92876 -0.00003 0.00003 -0.00006 -0.00004 2.92873 R18 2.89464 -0.00001 0.00017 -0.00016 0.00001 2.89465 R19 2.89077 -0.00001 0.00007 -0.00009 -0.00003 2.89075 R20 2.84000 -0.00001 -0.00002 -0.00001 -0.00003 2.83996 R21 2.06883 -0.00001 -0.00003 -0.00000 -0.00004 2.06879 R22 2.06445 0.00000 0.00001 -0.00001 -0.00000 2.06445 R23 2.05752 -0.00000 -0.00002 0.00002 -0.00000 2.05751 R24 2.63705 -0.00002 0.00004 -0.00009 -0.00004 2.63700 R25 2.63778 0.00002 0.00006 -0.00001 0.00005 2.63783 R26 2.06168 0.00000 -0.00000 0.00001 0.00001 2.06169 R27 2.06583 -0.00000 -0.00003 0.00002 -0.00001 2.06582 R28 2.06562 0.00000 -0.00002 0.00001 -0.00001 2.06562 R29 2.61883 0.00000 -0.00005 0.00004 -0.00001 2.61881 R30 2.63060 -0.00002 -0.00003 -0.00001 -0.00004 2.63056 R31 2.04910 0.00000 -0.00000 0.00001 0.00000 2.04911 R32 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Maximum Force 0.000068 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.004656 0.000006 NO RMS Displacement 0.000745 0.000004 NO Predicted change in Energy=-8.152487D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762386 -1.628886 2.627963 2 9 0 -3.562700 -1.021292 1.750483 3 9 0 -6.953037 -0.907750 -1.482369 4 8 0 -0.769822 0.277164 -1.202249 5 7 0 -2.141132 1.986518 0.764496 6 7 0 1.557019 -1.067841 0.257629 7 7 0 -1.857555 2.696954 -0.348912 8 7 0 -3.729377 3.485741 0.631115 9 7 0 8.615456 0.923785 -1.747082 10 6 0 -1.498127 -0.215378 -0.100892 11 6 0 -0.872577 -1.581350 0.305977 12 6 0 -1.383748 0.794432 1.069206 13 6 0 -2.971708 -0.418718 -0.466362 14 6 0 -0.801682 -2.535285 -0.887765 15 6 0 0.489876 -1.404096 0.914945 16 6 0 -3.934264 -0.805285 0.467079 17 6 0 -3.417554 -0.207042 -1.772078 18 6 0 2.656626 -0.962912 1.077835 19 6 0 -5.274214 -0.976323 0.157610 20 6 0 -4.751943 -0.367400 -2.134630 21 6 0 -3.263651 2.458770 1.325298 22 6 0 2.412542 -1.230371 2.402623 23 6 0 -5.659868 -0.749642 -1.157078 24 6 0 3.943996 -0.572040 0.491180 25 6 0 -2.838802 3.584472 -0.383487 26 6 0 5.140775 -0.647672 1.220713 27 6 0 3.983888 -0.107719 -0.832856 28 6 0 6.343964 -0.262491 0.651334 29 6 0 5.181665 0.278603 -1.414134 30 6 0 6.369326 0.204170 -0.671969 31 6 0 7.607282 0.600511 -1.264441 32 1 0 -1.530137 -2.008040 1.070207 33 1 0 -0.333569 1.065079 1.200889 34 1 0 -1.768103 0.383923 2.001523 35 1 0 -0.133710 -2.134279 -1.651498 36 1 0 -1.793526 -2.674554 -1.325833 37 1 0 -0.423305 -3.510018 -0.569100 38 1 0 -0.986694 1.226503 -1.277063 39 1 0 -2.686266 0.085661 -2.517288 40 1 0 -5.988421 -1.273286 0.916873 41 1 0 -5.088201 -0.201107 -3.152304 42 1 0 -3.689724 2.036102 2.224110 43 1 0 3.095813 -1.204842 3.240176 44 1 0 -2.903320 4.327673 -1.166128 45 1 0 5.138359 -1.021506 2.239567 46 1 0 3.058311 -0.052358 -1.395729 47 1 0 7.265755 -0.325355 1.220608 48 1 0 5.205294 0.639594 -2.437412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454830 0.000000 3 F 8.771694 4.686001 0.000000 4 O 4.544360 4.266707 6.301955 0.000000 5 N 4.997406 3.469863 6.048109 2.944566 0.000000 6 N 2.562166 5.333133 8.687593 3.058508 4.823105 7 N 5.868455 4.597862 6.343702 2.786886 1.350856 8 N 7.093852 4.646946 5.844789 4.734465 2.188146 9 N 9.344937 12.818883 15.678092 9.423290 11.096918 10 C 3.815046 2.887828 5.669559 1.409260 2.451672 11 C 2.840243 3.104357 6.373689 2.395700 3.814336 12 C 3.592781 2.916989 6.358061 2.409145 1.444835 13 C 4.998280 2.372082 4.137923 2.423651 2.826664 14 C 3.953253 4.108010 6.390742 2.830157 4.997079 15 C 1.749063 4.155483 7.835204 2.982614 4.294310 16 C 5.235099 1.353457 3.594973 3.737920 3.331358 17 C 6.233290 3.618357 3.615876 2.751299 3.588198 18 C 2.536645 6.255868 9.945014 4.298502 5.640549 19 C 6.555075 2.338492 2.347910 4.869291 4.354646 20 C 7.394691 4.115335 2.358440 4.140300 4.556555 21 C 5.883437 3.518670 5.729574 4.167383 1.340735 22 C 1.712486 6.014359 10.144521 5.039366 5.811005 23 C 7.506328 3.595250 1.342794 4.996892 4.853919 24 C 3.975602 7.624839 11.079392 5.080249 6.606792 25 C 7.015445 5.127467 6.189873 3.986143 2.087597 26 C 4.702492 8.727585 12.394942 6.454551 7.757143 27 C 4.966819 8.028652 10.985365 4.783550 6.667325 28 C 6.076851 9.996295 13.482555 7.371089 8.778821 29 C 6.285467 9.389806 12.192747 5.955258 7.828586 30 C 6.759247 10.296367 13.393225 7.159187 8.812950 31 C 8.183741 11.682830 14.639851 8.383572 10.053316 32 H 2.797503 2.359611 6.093778 3.311237 4.052563 33 H 3.239614 3.883592 7.410080 2.566360 2.075277 34 H 3.293508 2.293083 6.378829 3.357398 2.058568 35 H 4.401386 4.956833 6.930815 2.534071 5.181480 36 H 4.822718 3.914968 5.455883 3.126640 5.120146 37 H 3.894321 4.629257 7.088248 3.855346 5.911118 38 H 5.144099 4.566665 6.339908 0.976666 2.465423 39 H 6.427011 4.495259 4.501473 2.332115 3.831518 40 H 6.973354 2.577310 2.611601 5.841947 5.044916 41 H 8.347419 5.199729 2.601085 4.762337 5.367704 42 H 5.780702 3.096468 5.749214 4.833181 2.128632 43 H 2.449388 6.825590 11.107209 6.072447 6.613575 44 H 7.956954 6.128037 6.626452 4.578181 3.128777 45 H 4.434964 8.714794 12.651783 6.959831 8.013428 46 H 4.893548 7.394273 10.048198 3.847157 5.988137 47 H 6.780387 10.863725 14.485141 8.414497 9.697541 48 H 7.109392 9.857724 12.293550 6.112200 8.126277 6 7 8 9 10 6 N 0.000000 7 N 5.118681 0.000000 8 N 6.987172 2.255295 0.000000 9 N 7.603089 10.713681 12.830211 0.000000 10 C 3.192044 2.944891 4.383216 10.309810 0.000000 11 C 2.483740 4.438801 5.826013 10.025643 1.556514 12 C 3.574189 2.419741 3.596810 10.389046 1.549815 13 C 4.631942 3.310973 4.125932 11.734774 1.531782 14 C 3.004795 5.364845 6.865213 10.069066 2.546797 15 C 1.297662 4.891460 6.464763 8.861742 2.529255 16 C 5.501545 4.152619 4.299045 12.860313 2.570087 17 C 5.441237 3.590570 4.416923 12.086055 2.545021 18 C 1.375821 5.983983 7.795582 6.859113 4.382942 19 C 6.832578 5.042131 4.745602 14.147833 3.860659 20 C 6.783548 4.577831 4.851976 13.435204 3.840120 21 C 6.067599 2.199277 1.324182 12.365633 3.507443 22 C 2.315024 6.420947 7.943747 7.767662 4.753013 23 C 7.361122 5.195166 4.986271 14.385178 4.326784 24 C 2.449087 6.711935 8.681349 5.391645 5.485842 25 C 6.432595 1.323528 1.353621 11.838017 4.039322 26 C 3.734620 7.913715 9.803690 4.832255 6.782960 27 C 2.828548 6.497911 8.634270 4.832311 5.531713 28 C 4.870158 8.776316 10.748109 3.509889 7.878227 29 C 4.212572 7.518892 9.688934 3.509705 6.825558 30 C 5.063641 8.602320 10.698155 2.592067 7.899302 31 C 6.458001 9.737371 11.850633 1.163556 9.215638 32 H 3.327880 4.925249 5.933893 10.930039 2.141527 33 H 3.002234 2.717984 4.209009 9.423138 2.165733 34 H 4.025570 3.298888 3.917383 11.052682 2.202771 35 H 2.764168 5.292370 7.051507 9.268700 2.819254 36 H 4.039186 5.459998 6.747325 11.021451 2.763202 37 H 3.251060 6.374328 7.830151 10.136343 3.497015 38 H 3.753634 1.944760 4.033312 9.618412 1.929757 39 H 5.199634 3.493919 4.749849 11.358899 2.709477 40 H 7.576970 5.867629 5.275724 15.006565 4.724167 41 H 7.519164 5.166705 5.454677 13.821369 4.711682 42 H 6.405453 3.227076 2.154219 12.977868 3.908695 43 H 3.358905 7.255441 8.682856 7.737586 5.765940 44 H 7.143758 2.102548 2.149722 12.025230 4.873254 45 H 4.093437 8.334866 10.076663 5.636286 7.083117 46 H 2.453299 5.728899 7.918266 5.653155 4.739652 47 H 5.836804 9.738199 11.651818 3.491308 8.863638 48 H 4.846492 7.647117 9.866344 3.490921 7.150255 11 12 13 14 15 11 C 0.000000 12 C 2.547185 0.000000 13 C 2.520828 2.520182 0.000000 14 C 1.529718 3.905835 3.060465 0.000000 15 C 1.502843 2.892713 3.855067 2.489473 0.000000 16 C 3.162620 3.070307 1.395443 3.826431 4.486889 17 C 3.561453 3.634861 1.395880 3.611857 4.890914 18 C 3.665174 4.406013 5.861641 4.277364 2.217202 19 C 4.445501 4.370618 2.449857 4.850434 5.829346 20 C 4.741278 4.791571 2.440285 4.675357 6.152342 21 C 4.804042 2.523815 3.402236 5.991621 5.401767 22 C 3.912942 4.504403 6.154673 4.781286 2.437214 23 C 5.074488 5.062185 2.795140 5.182955 6.522342 24 C 4.924671 5.530480 6.983363 5.317640 3.578106 25 C 5.570199 3.465808 4.006252 6.469589 6.136109 26 C 6.153771 6.683713 8.289211 6.581912 4.721921 27 C 5.201325 5.765694 6.972184 5.366357 4.116251 28 C 7.344190 7.810841 9.383784 7.654717 5.970185 29 C 6.562930 7.038302 8.237841 6.632909 5.501725 30 C 7.522607 7.968077 9.364036 7.679489 6.298631 31 C 8.895770 9.290970 10.657897 8.982527 7.708803 32 H 1.094759 2.806293 2.639151 2.154597 2.114073 33 H 2.845169 1.092459 3.455598 4.188583 2.618521 34 H 2.745750 1.088789 2.860656 4.219447 3.078332 35 H 2.164108 4.188337 3.521637 1.091001 2.740193 36 H 2.169342 4.235326 2.686187 1.093184 3.442248 37 H 2.165032 4.704761 4.007623 1.093078 2.733349 38 H 3.225380 2.418536 2.702640 3.786401 3.728969 39 H 3.746895 3.880960 2.131237 3.616125 4.907900 40 H 5.161391 5.049918 3.426979 5.634857 6.479618 41 H 5.624613 5.703965 3.426541 5.380592 7.007471 42 H 4.970062 2.862356 3.712187 6.238761 5.569375 43 H 4.949687 5.364389 7.153407 5.830990 3.498187 44 H 6.419312 4.448552 4.798185 7.182936 6.978383 45 H 6.339049 6.870608 8.570799 6.881557 4.848649 46 H 4.548131 5.150227 6.112206 4.617630 3.709888 47 H 8.285319 8.723000 10.375944 8.626272 6.868016 48 H 7.028462 7.465642 8.477524 6.968861 6.135970 16 17 18 19 20 16 C 0.000000 17 C 2.374596 0.000000 18 C 6.621005 6.751964 0.000000 19 C 1.385817 2.786158 7.984060 0.000000 20 C 2.762106 1.392032 8.097003 2.428563 0.000000 21 C 3.440976 4.089496 6.842428 4.147978 4.708858 22 C 6.648983 7.243297 1.373381 8.011918 8.524156 23 C 2.370378 2.387596 8.614198 1.388711 1.387820 24 C 7.881750 7.710252 1.467742 9.233099 9.086040 25 C 4.603636 4.079058 7.281063 5.198545 4.726933 26 C 9.107643 9.077222 2.508144 10.474264 10.450013 27 C 8.054413 7.461458 2.478652 9.351361 8.836108 28 C 10.294200 10.057994 3.777427 11.650553 11.440794 29 C 9.370909 8.620357 3.758602 10.647564 9.980631 30 C 10.415392 9.857097 4.267087 11.732595 11.231594 31 C 11.755071 11.066022 5.695572 13.055327 12.427571 32 H 2.755034 3.858047 4.315245 3.989409 4.831430 33 H 4.123318 4.468534 3.615128 5.446625 5.718367 34 H 2.908778 4.160528 4.716502 4.188448 5.155148 35 H 4.549594 3.809516 4.075210 5.571221 4.968234 36 H 3.360277 2.987511 5.339587 4.147262 3.837883 37 H 4.551492 4.617611 4.322745 5.520782 5.573512 38 H 3.982256 2.865165 4.859307 5.029269 4.177684 39 H 3.355254 1.084341 6.524639 3.870447 2.149119 40 H 2.154275 3.869973 8.652114 1.083863 3.414847 41 H 3.846626 2.167053 8.857583 3.404569 1.084612 42 H 3.349693 4.590784 7.112257 3.981926 5.089572 43 H 7.567807 8.279025 2.219715 8.922544 9.548672 44 H 5.484293 4.603830 7.996165 5.958674 5.138007 45 H 9.246673 9.484741 2.740813 10.618769 10.834184 46 H 7.275511 6.488636 2.666267 8.526285 7.851451 47 H 11.235594 11.095191 4.655204 12.601767 12.477357 48 H 9.698209 8.689820 4.628249 10.916290 10.012606 21 22 23 24 25 21 C 0.000000 22 C 6.854893 0.000000 23 C 4.711471 8.835518 0.000000 24 C 7.863316 2.536212 9.745898 0.000000 25 C 2.089892 7.649950 5.228901 8.002998 0.000000 26 C 8.960765 3.029803 11.059756 1.403645 9.173775 27 C 7.985695 3.767997 9.670534 1.403658 7.770669 28 C 10.008285 4.411336 12.149061 2.425142 10.009654 29 C 9.142264 4.951028 10.893219 2.426033 8.736068 30 C 10.092896 5.212213 12.076697 2.799578 9.813219 31 C 11.328595 6.617009 13.336106 4.228089 10.899576 32 H 4.798180 4.233771 4.857885 5.688893 5.924695 33 H 3.247035 3.775497 6.101040 4.634804 3.890216 34 H 2.645551 4.499401 5.138830 5.985238 4.132576 35 H 6.305073 4.871997 5.718400 4.864088 6.452091 36 H 5.961608 5.803279 4.322311 6.375050 6.415295 37 H 6.876244 4.697867 5.948696 5.369286 7.496723 38 H 3.670872 5.579528 5.075244 5.538335 3.128705 39 H 4.553074 7.206616 3.374939 7.310529 4.100982 40 H 4.638903 8.531440 2.164122 9.966237 5.933704 41 H 5.518410 9.390301 2.146770 9.746444 5.201610 42 H 1.080764 6.923826 4.803569 8.251009 3.149775 43 H 7.584959 1.081206 9.808416 2.945646 8.443229 44 H 3.135258 8.478575 5.777350 8.581352 1.081221 45 H 9.140131 2.738666 11.323110 2.164574 9.577606 46 H 7.326456 4.028922 8.749275 2.148240 7.001935 47 H 10.891772 5.076405 13.149340 3.409838 10.952713 48 H 9.444068 5.892552 11.028190 3.411096 8.808994 26 27 28 29 30 26 C 0.000000 27 C 2.418074 0.000000 28 C 1.385720 2.792263 0.000000 29 C 2.793220 1.386289 2.431025 0.000000 30 C 2.411891 2.411114 1.403405 1.402458 0.000000 31 C 3.717204 3.717100 2.451721 2.451459 1.428511 32 H 6.809870 6.134928 8.076129 7.513253 8.386332 33 H 5.736057 4.914469 6.830366 6.154242 7.012671 34 H 7.028972 6.431237 8.249030 7.744487 8.567241 35 H 6.187067 4.661731 7.125089 5.842222 6.979778 36 H 7.660136 6.341150 8.714699 7.575105 8.680250 37 H 6.508106 5.573918 7.604724 6.817875 7.742455 38 H 6.877304 5.165671 7.724919 6.242272 7.451331 39 H 8.704769 6.882272 9.576348 7.947233 9.242456 40 H 11.150907 10.191518 12.376588 11.515762 12.546761 41 H 11.133493 9.364367 12.048479 10.426961 11.729929 42 H 9.283705 8.533777 10.413072 9.748188 10.626746 43 H 2.927548 4.310678 4.259180 5.311684 5.292077 44 H 9.754924 8.198622 10.482607 9.045632 10.160188 45 H 1.085274 3.406991 2.133558 3.878362 3.390369 46 H 3.396591 1.084705 3.876873 2.149071 3.398891 47 H 2.149285 3.877464 1.085229 3.413219 2.160053 48 H 3.878543 2.150560 3.413309 1.085344 2.159018 31 32 33 34 35 31 C 0.000000 32 H 9.785067 0.000000 33 H 8.327711 3.300442 0.000000 34 H 9.930320 2.577880 1.778448 0.000000 35 H 8.218993 3.061637 4.290915 4.728334 0.000000 36 H 9.955149 2.500924 4.743485 4.519538 1.775653 37 H 9.048219 2.483614 4.906366 4.855858 1.774291 38 H 8.616754 4.033271 2.567660 3.474143 3.487497 39 H 10.382284 4.311651 4.507692 4.620783 3.491885 40 H 13.896488 4.521025 6.125844 4.661962 6.451006 41 H 12.860090 5.809856 6.569631 6.158510 5.525989 42 H 11.910216 4.727621 3.640556 2.543988 6.712500 43 H 6.626026 5.172360 4.590413 5.264610 5.934825 44 H 11.152316 6.857703 4.780263 5.184197 7.047208 45 H 4.583076 6.841746 5.947662 7.052029 6.646305 46 H 4.597457 5.564116 4.415420 5.918271 3.819530 47 H 2.673824 8.956660 7.725504 9.095245 8.140840 48 H 2.673376 8.042349 6.640578 8.270294 6.067700 36 37 38 39 40 36 H 0.000000 37 H 1.774302 0.000000 38 H 3.983917 4.822162 0.000000 39 H 3.136134 4.673899 2.393370 0.000000 40 H 4.958874 6.179126 6.006627 4.954233 0.000000 41 H 4.506531 6.275595 4.730429 2.500955 4.303274 42 H 6.195801 7.016478 4.496670 5.224175 4.236145 43 H 6.849388 5.675263 6.556200 8.261128 9.376872 44 H 7.091426 8.242349 3.647330 4.457287 6.725138 45 H 7.968417 6.709204 7.411917 9.223787 11.207950 46 H 5.515534 4.975980 4.244011 5.854665 9.417120 47 H 9.699157 8.512742 8.760682 10.638774 13.291501 48 H 7.823212 7.238162 6.327052 7.911380 11.841013 41 42 43 44 45 41 H 0.000000 42 H 5.988879 0.000000 43 H 10.433091 7.588124 0.000000 44 H 5.406334 4.166947 9.274365 0.000000 45 H 11.589990 9.342605 2.281847 10.241146 0.000000 46 H 8.335067 7.937309 4.777158 7.401245 4.298980 47 H 13.105649 11.251934 4.715990 11.434914 2.459413 48 H 10.352482 10.139101 6.331418 8.998206 4.963655 46 47 48 46 H 0.000000 47 H 4.962090 0.000000 48 H 2.484640 4.307870 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866345 0.0627821 0.0601752 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0799150160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0256568607 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000032 -0.000070 0.000024 Rot= 1.000000 -0.000010 -0.000003 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2775 2529. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1336 232. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298537 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000008305 0.000000149 0.000012764 2 9 -0.000000783 0.000000102 0.000009032 3 9 -0.000002491 0.000002115 0.000000563 4 8 -0.000015609 0.000003893 0.000003329 5 7 -0.000026183 -0.000006680 0.000000228 6 7 -0.000018557 0.000005580 0.000004066 7 7 -0.000002514 0.000013179 0.000017802 8 7 0.000003118 -0.000004336 0.000001369 9 7 0.000001360 -0.000005193 -0.000001709 10 6 0.000002289 0.000007899 -0.000011392 11 6 0.000006399 -0.000014392 0.000016329 12 6 -0.000004333 -0.000006079 -0.000004087 13 6 -0.000002786 -0.000006037 0.000016314 14 6 0.000002707 0.000006828 0.000004876 15 6 0.000004614 -0.000000198 -0.000039639 16 6 0.000013038 0.000005396 -0.000019405 17 6 -0.000002761 0.000002671 0.000002564 18 6 0.000025999 0.000010088 0.000009243 19 6 -0.000016646 -0.000000216 -0.000011215 20 6 0.000008070 0.000002555 -0.000001325 21 6 0.000016915 0.000003325 0.000020538 22 6 -0.000007512 -0.000010236 -0.000009848 23 6 -0.000001607 -0.000005563 0.000020276 24 6 -0.000010085 -0.000005029 -0.000008426 25 6 0.000009874 0.000001095 -0.000021800 26 6 -0.000011255 0.000003280 -0.000007477 27 6 0.000001539 -0.000009721 0.000020129 28 6 0.000004673 0.000004093 -0.000017221 29 6 0.000005300 0.000003346 -0.000005786 30 6 -0.000000737 -0.000008766 0.000007671 31 6 0.000001954 0.000015589 -0.000009470 32 1 -0.000000031 0.000003986 -0.000000679 33 1 0.000004287 0.000000295 0.000000231 34 1 0.000005756 -0.000000317 0.000002741 35 1 -0.000002228 -0.000000216 -0.000001088 36 1 -0.000002635 -0.000000607 -0.000004488 37 1 0.000001381 -0.000004042 -0.000003487 38 1 0.000006287 -0.000002488 0.000005006 39 1 -0.000001957 0.000002650 -0.000000175 40 1 0.000002811 0.000000013 0.000001497 41 1 -0.000000925 0.000001366 0.000004682 42 1 0.000000582 -0.000009733 0.000002760 43 1 -0.000000590 -0.000004361 -0.000001602 44 1 -0.000002302 0.000002877 0.000003713 45 1 0.000001628 0.000000536 -0.000001132 46 1 -0.000004605 0.000001533 -0.000002232 47 1 -0.000001172 -0.000000244 -0.000006046 48 1 0.000001417 0.000000014 0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039639 RMS 0.000008832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017161 RMS 0.000004745 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -8.75D-08 DEPred=-8.15D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.02D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00232 0.00363 0.00533 0.00656 0.00851 Eigenvalues --- 0.01012 0.01076 0.01329 0.01515 0.01632 Eigenvalues --- 0.01705 0.01752 0.01810 0.01837 0.01995 Eigenvalues --- 0.02053 0.02062 0.02123 0.02130 0.02165 Eigenvalues --- 0.02168 0.02172 0.02179 0.02191 0.02197 Eigenvalues --- 0.02202 0.02221 0.02224 0.02243 0.02250 Eigenvalues --- 0.02261 0.02424 0.02493 0.02502 0.02534 Eigenvalues --- 0.02738 0.03542 0.03991 0.04911 0.05126 Eigenvalues --- 0.05509 0.05650 0.05681 0.05898 0.06320 Eigenvalues --- 0.06805 0.07807 0.08584 0.09204 0.12708 Eigenvalues --- 0.14724 0.15715 0.15960 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16009 0.16052 0.16134 0.16190 0.16957 Eigenvalues --- 0.17399 0.19003 0.20384 0.21978 0.22276 Eigenvalues --- 0.22636 0.22738 0.23497 0.23895 0.24182 Eigenvalues --- 0.24463 0.24655 0.24771 0.24932 0.24996 Eigenvalues --- 0.25003 0.25145 0.25475 0.25972 0.27327 Eigenvalues --- 0.27589 0.28296 0.29345 0.29589 0.30752 Eigenvalues --- 0.32126 0.32891 0.33356 0.34216 0.34393 Eigenvalues --- 0.34452 0.34512 0.34583 0.34824 0.35291 Eigenvalues --- 0.35340 0.35345 0.35406 0.35450 0.35503 Eigenvalues --- 0.35580 0.35838 0.35891 0.35916 0.36113 Eigenvalues --- 0.36743 0.41106 0.41405 0.41563 0.42284 Eigenvalues --- 0.42850 0.43101 0.44539 0.45290 0.46160 Eigenvalues --- 0.46551 0.46845 0.47382 0.47514 0.47751 Eigenvalues --- 0.47967 0.48338 0.49048 0.51198 0.52066 Eigenvalues --- 0.52695 0.53169 0.55346 0.56418 0.60794 Eigenvalues --- 0.63093 0.65824 1.25928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.98638917D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53630 -0.21265 -0.34610 -0.07534 0.00558 RFO-DIIS coefs: 0.07753 0.00763 0.00705 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00059217 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30525 0.00001 0.00011 0.00000 0.00011 3.30536 R2 3.23613 -0.00001 -0.00006 0.00004 -0.00002 3.23611 R3 2.55766 0.00001 0.00001 0.00003 0.00003 2.55770 R4 2.53751 0.00000 -0.00003 -0.00001 -0.00004 2.53748 R5 2.66311 -0.00001 -0.00004 -0.00003 -0.00007 2.66304 R6 1.84563 -0.00001 -0.00001 0.00000 -0.00001 1.84562 R7 2.55275 0.00000 -0.00008 0.00006 -0.00002 2.55273 R8 2.73034 0.00000 0.00000 -0.00002 -0.00001 2.73033 R9 2.53362 -0.00001 0.00004 -0.00004 0.00000 2.53362 R10 2.45223 -0.00001 0.00001 -0.00004 -0.00003 2.45219 R11 2.59993 0.00002 0.00007 -0.00002 0.00005 2.59998 R12 2.50111 -0.00001 0.00000 -0.00001 -0.00001 2.50109 R13 2.50234 0.00001 0.00001 -0.00001 0.00000 2.50235 R14 2.55797 0.00001 0.00004 -0.00001 0.00003 2.55800 R15 2.19880 -0.00000 0.00004 -0.00003 0.00001 2.19881 R16 2.94139 0.00001 0.00006 0.00002 0.00008 2.94146 R17 2.92873 -0.00000 0.00005 -0.00005 -0.00001 2.92872 R18 2.89465 0.00000 0.00007 -0.00003 0.00003 2.89468 R19 2.89075 -0.00000 -0.00003 0.00002 -0.00000 2.89075 R20 2.83996 -0.00001 -0.00005 0.00001 -0.00003 2.83993 R21 2.06879 -0.00000 -0.00006 0.00004 -0.00002 2.06877 R22 2.06445 0.00000 -0.00001 0.00002 0.00001 2.06446 R23 2.05751 -0.00000 -0.00001 0.00001 -0.00001 2.05750 R24 2.63700 -0.00001 -0.00002 -0.00001 -0.00003 2.63698 R25 2.63783 -0.00000 0.00007 -0.00005 0.00003 2.63786 R26 2.06169 -0.00000 0.00002 -0.00002 0.00000 2.06169 R27 2.06582 0.00000 -0.00002 0.00002 -0.00000 2.06582 R28 2.06562 0.00000 -0.00001 0.00002 0.00000 2.06562 R29 2.61881 0.00001 -0.00001 0.00002 0.00001 2.61882 R30 2.63056 -0.00000 -0.00004 0.00001 -0.00003 2.63053 R31 2.04911 0.00000 -0.00001 0.00001 0.00000 2.04911 R32 2.59531 -0.00000 0.00000 -0.00001 -0.00001 2.59530 R33 2.77363 -0.00001 0.00000 -0.00002 -0.00001 2.77362 R34 2.62428 -0.00001 0.00002 -0.00003 -0.00001 2.62428 R35 2.04820 -0.00000 0.00001 -0.00001 -0.00000 2.04820 R36 2.62260 0.00000 0.00004 -0.00001 0.00003 2.62263 R37 2.04962 -0.00000 0.00001 -0.00001 0.00000 2.04962 R38 2.04235 0.00000 -0.00003 0.00003 0.00000 2.04235 R39 2.04318 -0.00000 0.00001 -0.00000 0.00000 2.04318 R40 2.65250 -0.00001 0.00005 -0.00005 0.00000 2.65251 R41 2.65253 -0.00002 0.00005 -0.00006 -0.00000 2.65252 R42 2.04321 0.00000 -0.00002 0.00002 0.00000 2.04321 R43 2.61863 0.00001 0.00001 0.00000 0.00002 2.61865 R44 2.05087 0.00000 -0.00005 0.00003 -0.00001 2.05086 R45 2.61971 0.00001 -0.00003 0.00003 0.00000 2.61971 R46 2.04980 0.00000 -0.00002 0.00002 -0.00000 2.04980 R47 2.65205 -0.00001 0.00004 -0.00005 -0.00001 2.65204 R48 2.05079 -0.00000 -0.00001 0.00000 -0.00001 2.05078 R49 2.65026 -0.00000 0.00004 -0.00004 0.00000 2.65026 R50 2.05100 -0.00000 -0.00001 -0.00000 -0.00001 2.05099 R51 2.69949 0.00001 -0.00007 0.00006 -0.00001 2.69949 A1 1.56215 0.00000 -0.00004 0.00002 -0.00002 1.56213 A2 1.85963 0.00000 -0.00003 0.00006 0.00003 1.85965 A3 2.09174 -0.00001 0.00000 -0.00001 -0.00000 2.09174 A4 1.91269 0.00000 0.00000 0.00001 0.00001 1.91270 A5 2.26697 0.00000 0.00007 0.00000 0.00007 2.26704 A6 1.95524 0.00000 -0.00005 0.00007 0.00002 1.95526 A7 1.79113 0.00001 -0.00006 0.00009 0.00003 1.79116 A8 1.79067 0.00001 -0.00015 0.00018 0.00003 1.79070 A9 1.87896 0.00000 0.00004 -0.00003 0.00001 1.87897 A10 1.90093 -0.00000 0.00008 -0.00009 -0.00001 1.90092 A11 1.93595 -0.00000 0.00002 -0.00005 -0.00002 1.93593 A12 1.92281 -0.00001 -0.00004 0.00004 -0.00000 1.92281 A13 1.90974 0.00000 -0.00009 0.00010 0.00000 1.90974 A14 1.91519 0.00000 -0.00000 0.00003 0.00003 1.91522 A15 1.94110 0.00000 -0.00001 -0.00000 -0.00001 1.94109 A16 1.94632 -0.00001 -0.00002 -0.00003 -0.00005 1.94627 A17 1.85785 0.00000 -0.00003 0.00003 0.00000 1.85785 A18 1.92597 0.00000 0.00000 -0.00001 -0.00001 1.92596 A19 1.90662 0.00000 -0.00001 0.00004 0.00003 1.90664 A20 1.88350 0.00000 0.00007 -0.00003 0.00004 1.88354 A21 1.91737 0.00001 -0.00001 0.00001 -0.00001 1.91736 A22 1.90174 -0.00000 -0.00002 -0.00001 -0.00003 1.90171 A23 1.88243 0.00000 0.00003 0.00002 0.00005 1.88248 A24 1.90009 -0.00000 0.00003 -0.00004 -0.00001 1.90008 A25 1.95495 -0.00000 0.00006 -0.00003 0.00004 1.95499 A26 1.90661 -0.00000 -0.00009 0.00005 -0.00004 1.90657 A27 2.14213 0.00002 0.00005 0.00005 0.00010 2.14223 A28 2.10635 -0.00001 -0.00001 -0.00006 -0.00007 2.10628 A29 2.03466 -0.00001 -0.00004 0.00001 -0.00004 2.03462 A30 1.92351 0.00000 0.00014 -0.00011 0.00003 1.92354 A31 1.92849 0.00000 -0.00005 0.00005 -0.00000 1.92848 A32 1.92264 0.00000 -0.00009 0.00008 -0.00001 1.92263 A33 1.89843 -0.00000 -0.00001 -0.00000 -0.00001 1.89842 A34 1.89643 -0.00000 0.00001 -0.00002 -0.00000 1.89643 A35 1.89366 -0.00000 -0.00001 0.00000 -0.00000 1.89366 A36 1.98371 -0.00000 0.00003 -0.00004 -0.00001 1.98369 A37 2.12111 -0.00001 -0.00011 0.00005 -0.00006 2.12104 A38 2.17833 0.00001 0.00008 -0.00001 0.00007 2.17840 A39 2.08190 0.00000 0.00000 0.00001 0.00002 2.08192 A40 2.04598 -0.00001 -0.00004 -0.00000 -0.00005 2.04593 A41 2.15528 0.00000 0.00004 -0.00001 0.00003 2.15531 A42 2.13215 0.00000 0.00002 -0.00001 0.00002 2.13216 A43 2.05826 0.00000 0.00004 -0.00005 -0.00001 2.05825 A44 2.09276 -0.00000 -0.00006 0.00005 -0.00001 2.09276 A45 2.00222 -0.00000 -0.00001 -0.00002 -0.00003 2.00220 A46 2.07493 -0.00000 0.00003 -0.00004 -0.00001 2.07492 A47 2.20595 0.00001 -0.00002 0.00006 0.00004 2.20599 A48 2.04854 -0.00000 -0.00000 0.00001 0.00001 2.04855 A49 2.11124 -0.00000 0.00002 -0.00001 0.00001 2.11125 A50 2.12340 0.00000 -0.00001 -0.00000 -0.00002 2.12338 A51 2.06621 0.00000 -0.00000 0.00002 0.00002 2.06622 A52 2.12222 -0.00000 0.00000 0.00001 0.00001 2.12223 A53 2.09476 -0.00000 -0.00000 -0.00002 -0.00003 2.09473 A54 1.92662 -0.00001 0.00008 -0.00011 -0.00002 1.92660 A55 2.14144 -0.00000 -0.00011 0.00006 -0.00005 2.14139 A56 2.21508 0.00001 0.00003 0.00004 0.00008 2.21516 A57 1.92144 0.00000 0.00006 -0.00002 0.00004 1.92149 A58 2.10891 -0.00000 -0.00009 0.00003 -0.00005 2.10885 A59 2.25277 0.00000 0.00003 -0.00002 0.00001 2.25278 A60 2.06867 0.00000 0.00002 0.00000 0.00003 2.06870 A61 2.08498 -0.00000 -0.00001 0.00001 0.00000 2.08499 A62 2.12953 -0.00000 -0.00002 -0.00002 -0.00003 2.12950 A63 2.12440 0.00001 -0.00003 0.00005 0.00002 2.12442 A64 2.08294 -0.00000 0.00002 -0.00002 -0.00001 2.08293 A65 2.07585 -0.00001 0.00001 -0.00003 -0.00002 2.07583 A66 2.00345 -0.00001 0.00013 -0.00017 -0.00004 2.00341 A67 2.12243 0.00001 -0.00008 0.00010 0.00002 2.12245 A68 2.15728 0.00001 -0.00004 0.00006 0.00002 2.15730 A69 2.10805 0.00000 -0.00000 0.00001 0.00001 2.10806 A70 2.09971 -0.00000 0.00004 -0.00003 0.00002 2.09973 A71 2.07536 -0.00000 -0.00004 0.00002 -0.00002 2.07534 A72 2.10861 0.00000 0.00002 -0.00001 0.00002 2.10863 A73 2.07386 -0.00000 0.00001 -0.00004 -0.00003 2.07383 A74 2.10071 -0.00000 -0.00003 0.00005 0.00002 2.10072 A75 2.08927 0.00000 -0.00006 0.00005 -0.00000 2.08927 A76 2.10119 -0.00000 -0.00001 0.00002 0.00001 2.10119 A77 2.09271 -0.00000 0.00007 -0.00007 -0.00000 2.09270 A78 2.08864 0.00000 -0.00007 0.00006 -0.00001 2.08863 A79 2.10229 0.00000 0.00001 0.00001 0.00002 2.10231 A80 2.09225 -0.00000 0.00006 -0.00007 -0.00001 2.09224 A81 2.09593 -0.00001 0.00009 -0.00009 0.00000 2.09593 A82 2.09323 0.00000 -0.00006 0.00004 -0.00002 2.09322 A83 2.09402 0.00000 -0.00003 0.00005 0.00001 2.09403 A84 3.14179 -0.00001 0.00025 -0.00026 -0.00001 3.14178 A85 3.14114 0.00001 -0.00008 0.00055 0.00047 3.14161 D1 0.00519 -0.00000 0.00002 -0.00012 -0.00011 0.00509 D2 -3.12670 -0.00000 -0.00006 0.00008 0.00002 -3.12668 D3 -0.00442 0.00000 -0.00007 0.00017 0.00010 -0.00432 D4 3.12594 0.00000 0.00012 0.00005 0.00016 3.12610 D5 -2.85399 0.00001 0.00005 0.00017 0.00023 -2.85376 D6 -0.76930 0.00000 0.00007 0.00015 0.00022 -0.76908 D7 1.34028 0.00000 0.00013 0.00010 0.00023 1.34052 D8 3.00618 -0.00000 0.00048 -0.00017 0.00031 3.00650 D9 0.01316 -0.00001 -0.00002 -0.00018 -0.00020 0.01296 D10 -1.01102 -0.00000 -0.00016 0.00006 -0.00010 -1.01112 D11 1.06914 -0.00000 -0.00014 0.00001 -0.00013 1.06901 D12 3.13690 -0.00001 -0.00025 0.00007 -0.00017 3.13673 D13 1.94781 0.00000 0.00045 0.00007 0.00052 1.94833 D14 -2.25522 0.00000 0.00047 0.00002 0.00049 -2.25473 D15 -0.18746 -0.00000 0.00036 0.00009 0.00045 -0.18701 D16 -0.02041 0.00001 0.00004 0.00016 0.00020 -0.02021 D17 3.13020 -0.00000 -0.00006 -0.00001 -0.00006 3.13014 D18 -2.99388 0.00000 -0.00052 0.00015 -0.00037 -2.99426 D19 0.15672 -0.00000 -0.00061 -0.00002 -0.00063 0.15609 D20 -0.00438 0.00000 0.00004 0.00004 0.00008 -0.00430 D21 3.12715 -0.00000 0.00011 -0.00017 -0.00006 3.12709 D22 0.00086 0.00000 -0.00009 0.00010 0.00001 0.00086 D23 -3.12769 -0.00000 -0.00007 -0.00002 -0.00009 -3.12778 D24 -0.00203 0.00000 -0.00000 0.00015 0.00015 -0.00188 D25 3.13255 0.00000 0.00005 0.00002 0.00007 3.13262 D26 0.01769 -0.00000 -0.00004 -0.00006 -0.00010 0.01759 D27 -3.13339 0.00000 0.00006 0.00012 0.00018 -3.13321 D28 -0.00967 -0.00000 0.00003 -0.00006 -0.00004 -0.00971 D29 3.13909 0.00000 -0.00003 0.00007 0.00004 3.13913 D30 -0.93759 0.00000 0.00015 0.00003 0.00017 -0.93742 D31 1.22040 -0.00000 0.00013 -0.00001 0.00012 1.22052 D32 -3.01268 -0.00000 0.00018 -0.00004 0.00015 -3.01254 D33 -3.00829 0.00000 0.00005 0.00013 0.00018 -3.00811 D34 -0.85030 0.00000 0.00004 0.00009 0.00013 -0.85017 D35 1.19980 0.00000 0.00009 0.00007 0.00015 1.19996 D36 1.16789 -0.00000 0.00015 0.00001 0.00015 1.16805 D37 -2.95730 -0.00000 0.00013 -0.00003 0.00010 -2.95720 D38 -0.90720 -0.00000 0.00018 -0.00006 0.00012 -0.90707 D39 1.23596 -0.00000 -0.00001 -0.00002 -0.00003 1.23593 D40 -0.84521 -0.00000 0.00001 0.00001 0.00002 -0.84519 D41 -2.95558 0.00000 0.00007 -0.00001 0.00006 -2.95553 D42 -2.99004 -0.00000 0.00007 -0.00009 -0.00002 -2.99007 D43 1.21197 -0.00000 0.00009 -0.00006 0.00002 1.21199 D44 -0.89840 -0.00000 0.00014 -0.00008 0.00006 -0.89834 D45 -0.88631 0.00000 -0.00008 0.00007 -0.00001 -0.88632 D46 -2.96748 0.00000 -0.00006 0.00010 0.00004 -2.96745 D47 1.20533 0.00000 -0.00000 0.00008 0.00008 1.20541 D48 -3.05792 0.00000 0.00004 0.00011 0.00015 -3.05777 D49 0.07209 0.00000 0.00003 0.00012 0.00015 0.07223 D50 1.15486 0.00000 0.00003 0.00012 0.00015 1.15501 D51 -1.99832 -0.00000 0.00003 0.00012 0.00015 -1.99817 D52 -0.95677 0.00000 0.00014 -0.00000 0.00014 -0.95664 D53 2.17323 0.00000 0.00014 -0.00000 0.00014 2.17337 D54 1.11573 -0.00000 0.00016 -0.00011 0.00005 1.11578 D55 -0.98291 -0.00000 0.00011 -0.00007 0.00004 -0.98287 D56 -3.07505 -0.00000 0.00021 -0.00015 0.00006 -3.07499 D57 -1.05382 0.00000 0.00019 -0.00007 0.00012 -1.05369 D58 3.13073 0.00000 0.00014 -0.00003 0.00012 3.13085 D59 1.03859 0.00000 0.00024 -0.00011 0.00013 1.03872 D60 -3.12183 -0.00000 0.00011 -0.00005 0.00006 -3.12177 D61 1.06272 0.00000 0.00006 -0.00001 0.00005 1.06277 D62 -1.02942 -0.00000 0.00016 -0.00009 0.00007 -1.02936 D63 1.87777 0.00000 -0.00010 0.00014 0.00004 1.87781 D64 -1.25301 0.00000 -0.00018 0.00036 0.00018 -1.25283 D65 -2.23887 0.00000 -0.00013 0.00011 -0.00002 -2.23889 D66 0.91354 0.00000 -0.00021 0.00033 0.00012 0.91366 D67 -0.15678 0.00000 -0.00009 0.00013 0.00004 -0.15674 D68 2.99563 0.00001 -0.00017 0.00035 0.00018 2.99581 D69 -0.00765 0.00000 0.00000 0.00004 0.00005 -0.00761 D70 3.12596 0.00000 0.00000 0.00003 0.00003 3.12599 D71 -3.13810 0.00000 0.00001 0.00004 0.00005 -3.13806 D72 -0.00449 0.00000 0.00000 0.00003 0.00003 -0.00446 D73 -3.12814 -0.00000 0.00005 -0.00009 -0.00004 -3.12818 D74 0.02001 -0.00000 0.00003 -0.00006 -0.00003 0.01998 D75 0.00255 -0.00000 0.00004 -0.00009 -0.00004 0.00251 D76 -3.13248 -0.00000 0.00002 -0.00005 -0.00003 -3.13251 D77 3.13667 -0.00000 -0.00003 0.00002 -0.00001 3.13666 D78 -0.00258 -0.00000 -0.00002 0.00001 -0.00001 -0.00259 D79 0.00291 0.00000 -0.00003 0.00003 -0.00000 0.00291 D80 -3.13635 0.00000 -0.00002 0.00002 0.00000 -3.13635 D81 0.00079 0.00000 -0.00006 0.00008 0.00002 0.00081 D82 -3.14084 0.00000 0.00002 -0.00000 0.00002 -3.14082 D83 3.13569 0.00000 -0.00004 0.00005 0.00001 3.13570 D84 -0.00594 -0.00000 0.00004 -0.00003 0.00001 -0.00593 D85 0.00305 -0.00000 0.00011 -0.00019 -0.00009 0.00297 D86 -3.12611 -0.00000 -0.00010 -0.00005 -0.00015 -3.12626 D87 3.13046 -0.00000 0.00007 -0.00006 0.00001 3.13047 D88 0.00129 0.00000 -0.00013 0.00008 -0.00005 0.00124 D89 -2.96494 -0.00000 -0.00069 -0.00023 -0.00092 -2.96586 D90 0.17860 -0.00000 -0.00083 -0.00009 -0.00093 0.17768 D91 0.19137 -0.00001 -0.00066 -0.00037 -0.00103 0.19034 D92 -2.94827 -0.00001 -0.00080 -0.00023 -0.00103 -2.94930 D93 -3.14081 0.00000 -0.00005 0.00006 0.00001 -3.14080 D94 0.00075 -0.00000 0.00001 -0.00003 -0.00002 0.00073 D95 -0.00157 0.00000 -0.00006 0.00006 0.00000 -0.00156 D96 3.13999 -0.00000 -0.00000 -0.00003 -0.00003 3.13996 D97 3.13904 -0.00000 0.00010 -0.00011 -0.00002 3.13902 D98 -0.00252 0.00000 0.00004 -0.00002 0.00002 -0.00251 D99 -0.00252 -0.00000 0.00001 -0.00003 -0.00002 -0.00254 D100 3.13911 0.00000 -0.00005 0.00006 0.00001 3.13912 D101 -3.13167 -0.00000 -0.00014 0.00008 -0.00006 -3.13173 D102 0.02264 -0.00000 -0.00019 0.00007 -0.00012 0.02252 D103 0.00797 -0.00000 0.00001 -0.00006 -0.00005 0.00792 D104 -3.12090 -0.00000 -0.00005 -0.00007 -0.00012 -3.12101 D105 3.13343 0.00000 0.00013 -0.00008 0.00005 3.13348 D106 -0.00453 0.00000 0.00014 -0.00009 0.00005 -0.00448 D107 -0.00626 0.00000 -0.00001 0.00006 0.00004 -0.00622 D108 3.13896 0.00000 -0.00000 0.00005 0.00004 3.13901 D109 -0.00435 0.00000 -0.00000 0.00003 0.00003 -0.00432 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D111 3.12470 0.00000 0.00005 0.00004 0.00009 3.12479 D112 -0.01055 0.00000 0.00005 0.00000 0.00006 -0.01049 D113 0.00095 -0.00000 0.00002 -0.00003 -0.00001 0.00094 D114 -3.13834 -0.00000 -0.00002 -0.00001 -0.00002 -3.13836 D115 3.13886 -0.00000 0.00001 -0.00002 -0.00001 3.13885 D116 -0.00043 -0.00000 -0.00003 0.00000 -0.00002 -0.00046 D117 -0.00109 0.00000 0.00001 -0.00000 0.00000 -0.00109 D118 -3.13986 -0.00000 0.00002 -0.00005 -0.00003 -3.13989 D119 3.13419 0.00000 0.00000 0.00004 0.00004 3.13423 D120 -0.00458 -0.00000 0.00001 -0.00001 0.00000 -0.00458 D121 0.00278 -0.00000 -0.00001 -0.00000 -0.00001 0.00276 D122 3.14155 0.00000 -0.00002 0.00004 0.00002 3.14157 D123 -3.14110 -0.00000 0.00002 -0.00002 -0.00000 -3.14111 D124 -0.00233 0.00000 0.00001 0.00002 0.00003 -0.00230 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003738 0.000006 NO RMS Displacement 0.000592 0.000004 NO Predicted change in Energy=-3.432769D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762265 -1.629358 2.627741 2 9 0 -3.562935 -1.021100 1.750551 3 9 0 -6.953200 -0.907593 -1.482359 4 8 0 -0.770006 0.277003 -1.202407 5 7 0 -2.140917 1.986348 0.764530 6 7 0 1.556932 -1.067867 0.257496 7 7 0 -1.857334 2.696860 -0.348816 8 7 0 -3.728609 3.486187 0.631771 9 7 0 8.615389 0.923807 -1.747026 10 6 0 -1.498178 -0.215545 -0.101014 11 6 0 -0.872636 -1.581606 0.305732 12 6 0 -1.383590 0.794202 1.069111 13 6 0 -2.971822 -0.418796 -0.466350 14 6 0 -0.801717 -2.535393 -0.888125 15 6 0 0.489807 -1.404368 0.914683 16 6 0 -3.934428 -0.805189 0.467090 17 6 0 -3.417673 -0.207174 -1.772090 18 6 0 2.656522 -0.962975 1.077773 19 6 0 -5.274395 -0.976155 0.157638 20 6 0 -4.752056 -0.367468 -2.134635 21 6 0 -3.263045 2.459014 1.325767 22 6 0 2.412395 -1.230740 2.402487 23 6 0 -5.660042 -0.749574 -1.157065 24 6 0 3.943878 -0.571949 0.491207 25 6 0 -2.838294 3.584695 -0.383101 26 6 0 5.140506 -0.646561 1.221094 27 6 0 3.983926 -0.108518 -0.833133 28 6 0 6.343693 -0.261307 0.651739 29 6 0 5.181689 0.277878 -1.414393 30 6 0 6.369197 0.204430 -0.671882 31 6 0 7.607145 0.600865 -1.264295 32 1 0 -1.530201 -2.008359 1.069905 33 1 0 -0.333373 1.064797 1.200650 34 1 0 -1.767783 0.383690 2.001488 35 1 0 -0.133686 -2.134348 -1.651787 36 1 0 -1.793543 -2.674562 -1.326262 37 1 0 -0.423412 -3.510184 -0.569545 38 1 0 -0.986664 1.226398 -1.277038 39 1 0 -2.686364 0.085428 -2.517321 40 1 0 -5.988632 -1.272983 0.916925 41 1 0 -5.088304 -0.201235 -3.152323 42 1 0 -3.689036 2.036293 2.224594 43 1 0 3.095637 -1.205436 3.240071 44 1 0 -2.902759 4.327991 -1.165658 45 1 0 5.137996 -1.019590 2.240236 46 1 0 3.058452 -0.053914 -1.396250 47 1 0 7.265362 -0.323377 1.221288 48 1 0 5.205440 0.638159 -2.437913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.454974 0.000000 3 F 8.771674 4.685988 0.000000 4 O 4.544459 4.266789 6.301867 0.000000 5 N 4.997335 3.469743 6.048262 2.944504 0.000000 6 N 2.562192 5.333333 8.687642 3.058534 4.822800 7 N 5.868420 4.597786 6.343882 2.786863 1.350846 8 N 7.093705 4.647016 5.845754 4.734597 2.188129 9 N 9.344988 12.819020 15.678170 9.423407 11.096622 10 C 3.815045 2.887981 5.669595 1.409222 2.451656 11 C 2.840230 3.104735 6.373760 2.395713 3.814358 12 C 3.592724 2.917059 6.358197 2.409103 1.444828 13 C 4.998226 2.372095 4.137942 2.423615 2.826692 14 C 3.953258 4.108530 6.390899 2.830080 4.997086 15 C 1.749120 4.155754 7.835238 2.982652 4.294207 16 C 5.235130 1.353476 3.594972 3.737904 3.331341 17 C 6.233217 3.618366 3.615865 2.751201 3.588326 18 C 2.536667 6.256010 9.945054 4.298589 5.640218 19 C 6.555101 2.338480 2.347909 4.869255 4.354702 20 C 7.394614 4.115327 2.358439 4.140182 4.556715 21 C 5.883285 3.518745 5.730345 4.167503 1.340735 22 C 1.712474 6.014445 10.144497 5.039467 5.810785 23 C 7.506318 3.595249 1.342774 4.996836 4.854074 24 C 3.975620 7.624955 11.079437 5.080331 6.606386 25 C 7.015379 5.127467 6.190433 3.986214 2.087607 26 C 4.702504 8.727571 12.394940 6.454494 7.756274 27 C 4.966860 8.028906 10.985478 4.783812 6.667435 28 C 6.076882 9.996297 13.482560 7.371048 8.778000 29 C 6.285515 9.390030 12.192845 5.955469 7.828610 30 C 6.759288 10.296472 13.393271 7.159256 8.812522 31 C 8.183778 11.682926 14.639899 8.383638 10.052881 32 H 2.797480 2.360078 6.093821 3.311220 4.052643 33 H 3.239674 3.883739 7.410193 2.566311 2.075252 34 H 3.293280 2.293246 6.379118 3.357363 2.058594 35 H 4.401375 4.957315 6.931046 2.534060 5.181477 36 H 4.822732 3.915541 5.456061 3.126453 5.120173 37 H 3.894352 4.629794 7.088359 3.855312 5.911129 38 H 5.144064 4.566697 6.340002 0.976658 2.465325 39 H 6.426912 4.495277 4.501458 2.331980 3.831652 40 H 6.973414 2.577282 2.611602 5.841925 5.044936 41 H 8.347325 5.199721 2.601069 4.762203 5.367900 42 H 5.780450 3.096493 5.750020 4.833236 2.128604 43 H 2.449344 6.825630 11.107168 6.072597 6.613417 44 H 7.956902 6.128041 6.627044 4.578263 3.128788 45 H 4.434975 8.714700 12.651770 6.959701 8.012238 46 H 4.893568 7.394631 10.048351 3.847619 5.988746 47 H 6.780411 10.863653 14.485114 8.414386 9.696471 48 H 7.109451 9.858031 12.293696 6.112517 8.126636 6 7 8 9 10 6 N 0.000000 7 N 5.118397 0.000000 8 N 6.986876 2.255273 0.000000 9 N 7.603071 10.713386 12.829604 0.000000 10 C 3.191970 2.944911 4.383449 10.309787 0.000000 11 C 2.483758 4.438843 5.826269 10.025643 1.556556 12 C 3.573889 2.419722 3.596827 10.388792 1.549810 13 C 4.631939 3.311073 4.126438 11.734827 1.531799 14 C 3.004880 5.364853 6.865582 10.069045 2.546821 15 C 1.297645 4.891377 6.464720 8.861725 2.529234 16 C 5.501632 4.152634 4.299464 12.860390 2.570162 17 C 5.441204 3.590791 4.417709 12.086121 2.545000 18 C 1.375848 5.983682 7.795118 6.859120 4.382890 19 C 6.832672 5.042205 4.746236 14.147922 3.860731 20 C 6.783522 4.578063 4.852948 13.435260 3.840106 21 C 6.067312 2.199278 1.324184 12.365117 3.507667 22 C 2.315023 6.420771 7.943348 7.767732 4.752969 23 C 7.361182 5.195359 4.987188 14.385277 4.326840 24 C 2.449096 6.711544 8.680743 5.391659 5.485775 25 C 6.432317 1.323521 1.353636 11.837545 4.039469 26 C 3.734706 7.912828 9.802455 4.832246 6.782763 27 C 2.828449 6.498079 8.634295 4.832323 5.531809 28 C 4.870221 8.775461 10.746878 3.509867 7.878050 29 C 4.212494 7.518961 9.688831 3.509724 6.825617 30 C 5.063633 8.601883 10.697435 2.592068 7.899231 31 C 6.457987 9.736923 11.849872 1.163562 9.215566 32 H 3.327900 4.925329 5.934223 10.930036 2.141555 33 H 3.001840 2.717891 4.208845 9.422792 2.165727 34 H 4.025202 3.298894 3.917455 11.052300 2.202790 35 H 2.764224 5.292378 7.051846 9.268641 2.819315 36 H 4.039238 5.460004 6.747830 11.021396 2.763194 37 H 3.251257 6.374343 7.830498 10.136403 3.497040 38 H 3.753441 1.944716 4.033419 9.618309 1.929736 39 H 5.199544 3.494178 4.750603 11.358955 2.709412 40 H 7.577101 5.867655 5.276241 15.006664 4.724252 41 H 7.519114 5.166988 5.455752 13.821424 4.711655 42 H 6.405112 3.227060 2.154262 12.977298 3.908847 43 H 3.358912 7.255339 8.682447 7.737730 5.765923 44 H 7.143493 2.102554 2.149747 12.024732 4.873401 45 H 4.093606 8.333657 10.075013 5.636249 7.082849 46 H 2.453067 5.729645 7.918926 5.653188 4.739899 47 H 5.836894 9.737076 11.650224 3.491264 8.863393 48 H 4.846377 7.647572 9.866684 3.490941 7.150413 11 12 13 14 15 11 C 0.000000 12 C 2.547211 0.000000 13 C 2.520877 2.520216 0.000000 14 C 1.529717 3.905836 3.060593 0.000000 15 C 1.502826 2.892607 3.855059 2.489452 0.000000 16 C 3.162820 3.070384 1.395428 3.826759 4.487005 17 C 3.561407 3.634924 1.395895 3.611817 4.890851 18 C 3.665203 4.405707 5.861630 4.277461 2.217224 19 C 4.445671 4.370734 2.449868 4.850741 5.829452 20 C 4.741247 4.791663 2.440295 4.675346 6.152287 21 C 4.804283 2.523851 3.402688 5.991958 5.401723 22 C 3.912917 4.504196 6.154614 4.781293 2.437222 23 C 5.074575 5.062327 2.795180 5.183127 6.522388 24 C 4.924694 5.530123 6.983358 5.317739 3.578108 25 C 5.570365 3.465824 4.006582 6.469789 6.136062 26 C 6.153867 6.683018 8.289102 6.582288 4.721987 27 C 5.201268 5.765731 6.972319 5.366109 4.116182 28 C 7.344271 7.810198 9.383696 7.655034 5.970235 29 C 6.562877 7.038271 8.237953 6.632692 5.501663 30 C 7.522618 7.967721 9.364042 7.679544 6.298622 31 C 8.895777 9.290612 10.657906 8.982571 7.708787 32 H 1.094747 2.806394 2.639141 2.154608 2.114079 33 H 2.845194 1.092464 3.455625 4.188519 2.618430 34 H 2.745772 1.088785 2.860755 4.219501 3.078150 35 H 2.164128 4.188311 3.521845 1.091001 2.740143 36 H 2.169338 4.235352 2.686312 1.093184 3.442226 37 H 2.165023 4.704772 4.007708 1.093081 2.733380 38 H 3.225375 2.418421 2.702727 3.786361 3.728879 39 H 3.746764 3.880990 2.131246 3.615920 4.907771 40 H 5.161611 5.050033 3.426986 5.635244 6.479772 41 H 5.624537 5.704061 3.426555 5.380493 7.007381 42 H 4.970245 2.862344 3.712552 6.239066 5.569268 43 H 4.949650 5.364242 7.153350 5.830965 3.498192 44 H 6.419480 4.448565 4.798519 7.183136 6.978343 45 H 6.339232 6.869677 8.570631 6.882187 4.848794 46 H 4.547970 5.150635 6.112451 4.617016 3.709727 47 H 8.285432 8.722185 10.375797 8.626726 6.868092 48 H 7.028367 7.465847 8.477725 6.968444 6.135879 16 17 18 19 20 16 C 0.000000 17 C 2.374570 0.000000 18 C 6.621062 6.751948 0.000000 19 C 1.385822 2.786144 7.984127 0.000000 20 C 2.762080 1.392017 8.096989 2.428550 0.000000 21 C 3.441381 4.090133 6.841988 4.148546 4.709621 22 C 6.648986 7.243236 1.373376 8.011923 8.524088 23 C 2.370383 2.387608 8.614249 1.388707 1.387836 24 C 7.881795 7.710254 1.467735 9.233159 9.086040 25 C 4.603848 4.079613 7.280691 5.198878 4.727573 26 C 9.107586 9.077150 2.508154 10.474242 10.449957 27 C 8.054580 7.461571 2.478640 9.351520 8.836195 28 C 10.294157 10.057939 3.777443 11.650542 11.440751 29 C 9.371051 8.620455 3.758600 10.647703 9.980706 30 C 10.415434 9.857114 4.267092 11.732652 11.231606 31 C 11.755109 11.066047 5.695572 13.055381 12.427591 32 H 2.755233 3.857947 4.315268 3.989570 4.831351 33 H 4.123415 4.468556 3.614752 5.446747 5.718414 34 H 2.908980 4.160667 4.716061 4.188710 5.155350 35 H 4.549938 3.809598 4.075276 5.571563 4.968334 36 H 3.360662 2.987401 5.339663 4.147635 3.837831 37 H 4.551795 4.617530 4.322954 5.521063 5.573449 38 H 3.982291 2.865312 4.859146 5.029332 4.177805 39 H 3.355231 1.084342 6.524592 3.870435 2.149103 40 H 2.154284 3.869959 8.652206 1.083863 3.414835 41 H 3.846601 2.167046 8.857556 3.404552 1.084613 42 H 3.350084 4.591325 7.111745 3.982526 5.090280 43 H 7.567789 8.278979 2.219716 8.922522 9.548609 44 H 5.484501 4.604413 7.995806 5.959004 5.138691 45 H 9.246561 9.484632 2.740846 10.618710 10.834108 46 H 7.275769 6.488832 2.666220 8.526514 7.851596 47 H 11.235491 11.095091 4.655221 12.601706 12.477279 48 H 9.698426 8.689993 4.628246 10.916494 10.012741 21 22 23 24 25 21 C 0.000000 22 C 6.854505 0.000000 23 C 4.712227 8.835507 0.000000 24 C 7.862759 2.536224 9.745955 0.000000 25 C 2.089929 7.649683 5.229452 8.002498 0.000000 26 C 8.959645 3.029776 11.059752 1.403645 9.172689 27 C 7.985716 3.768066 9.670678 1.403656 7.770781 28 C 10.007192 4.411352 12.149068 2.425156 10.008572 29 C 9.142175 4.951109 10.893347 2.426045 8.736059 30 C 10.092266 5.212267 12.076759 2.799591 9.812618 31 C 11.327938 6.617061 13.336171 4.228097 10.898942 32 H 4.798504 4.233737 4.857934 5.688911 5.924912 33 H 3.246918 3.775334 6.101161 4.634342 3.890088 34 H 2.645634 4.499008 5.139108 5.984753 4.132638 35 H 6.305370 4.871978 5.718650 4.864159 6.452280 36 H 5.962072 5.803285 4.322502 6.375122 6.415556 37 H 6.876558 4.697940 5.948819 5.369511 7.496914 38 H 3.670947 5.579429 5.075365 5.538139 3.128773 39 H 4.553658 7.206536 3.374950 7.310507 4.101566 40 H 4.639372 8.531468 2.164108 9.966316 5.933947 41 H 5.519220 9.390223 2.146769 9.746438 5.202346 42 H 1.080764 6.923339 4.804325 8.250390 3.149823 43 H 7.584563 1.081206 9.808391 2.945686 8.443001 44 H 3.135296 8.478326 5.777920 8.580854 1.081221 45 H 9.138624 2.738578 11.323082 2.164578 9.576145 46 H 7.327040 4.028984 8.749474 2.148217 7.002683 47 H 10.890362 5.076399 13.149307 3.409847 10.951300 48 H 9.444366 5.892652 11.028376 3.411106 8.809426 26 27 28 29 30 26 C 0.000000 27 C 2.418061 0.000000 28 C 1.385729 2.792255 0.000000 29 C 2.793220 1.386290 2.431023 0.000000 30 C 2.411892 2.411111 1.403400 1.402460 0.000000 31 C 3.717195 3.717102 2.451701 2.451467 1.428507 32 H 6.809970 6.134863 8.076216 7.513193 8.386342 33 H 5.735200 4.914470 6.829573 6.154153 7.012207 34 H 7.028150 6.431135 8.248265 7.744326 8.566765 35 H 6.187412 4.661428 7.125374 5.841952 6.979798 36 H 7.660474 6.340892 8.714982 7.574862 8.680273 37 H 6.508757 5.573638 7.605291 6.817649 7.742633 38 H 6.876834 5.165831 7.724479 6.242365 7.451128 39 H 8.704681 6.882360 9.576278 7.947311 9.242456 40 H 11.150904 10.191692 12.376593 11.515914 12.546832 41 H 11.133447 9.364432 12.048446 10.427017 11.729939 42 H 9.282539 8.533713 10.411940 9.748026 10.626069 43 H 2.927473 4.310832 4.259192 5.311861 5.292191 44 H 9.753813 8.198757 10.481482 9.045638 10.159564 45 H 1.085268 3.406982 2.133547 3.878356 3.390355 46 H 3.396568 1.084705 3.876865 2.149081 3.398894 47 H 2.149293 3.877452 1.085224 3.413212 2.160042 48 H 3.878538 2.150568 3.413299 1.085339 2.159009 31 32 33 34 35 31 C 0.000000 32 H 9.785072 0.000000 33 H 8.327246 3.300572 0.000000 34 H 9.929843 2.578020 1.778420 0.000000 35 H 8.219003 3.061655 4.290780 4.728340 0.000000 36 H 9.955160 2.500958 4.743436 4.519678 1.775647 37 H 9.048384 2.483598 4.906338 4.855903 1.774292 38 H 8.616554 4.033265 2.567458 3.474052 3.487495 39 H 10.382297 4.311479 4.507664 4.620865 3.491808 40 H 13.896553 4.521260 6.125983 4.662233 6.451405 41 H 12.860110 5.809734 6.569670 6.158715 5.526008 42 H 11.909513 4.727905 3.640431 2.544030 6.712756 43 H 6.626141 5.172299 4.590349 5.264243 5.934785 44 H 11.151649 6.857914 4.780124 5.184255 7.047405 45 H 4.583045 6.841943 5.946536 7.050956 6.646891 46 H 4.597473 5.563947 4.415867 5.918502 3.818802 47 H 2.673791 8.956785 7.724522 9.094304 8.141258 48 H 2.673380 8.042245 6.640754 8.270361 6.067212 36 37 38 39 40 36 H 0.000000 37 H 1.774301 0.000000 38 H 3.983838 4.822137 0.000000 39 H 3.135809 4.673672 2.393553 0.000000 40 H 4.959343 6.179510 6.006669 4.954221 0.000000 41 H 4.506361 6.275436 4.730569 2.500943 4.303257 42 H 6.196259 7.016760 4.496685 5.224652 4.236679 43 H 6.849366 5.675275 6.556162 8.261079 9.376861 44 H 7.091679 8.242542 3.647425 4.457933 6.725376 45 H 7.969008 6.710230 7.411284 9.223667 11.207909 46 H 5.514939 4.975200 4.244570 5.854838 9.417358 47 H 9.699580 8.513523 8.760101 10.638664 13.291454 48 H 7.822765 7.237646 6.327385 7.911535 11.841227 41 42 43 44 45 41 H 0.000000 42 H 5.989635 0.000000 43 H 10.433025 7.587607 0.000000 44 H 5.407156 4.167004 9.274158 0.000000 45 H 11.589935 9.341047 2.281544 10.239652 0.000000 46 H 8.335174 7.937762 4.777327 7.402047 4.298961 47 H 13.105588 11.250489 4.715943 11.433434 2.459401 48 H 10.352590 10.139302 6.331636 8.998688 4.963643 46 47 48 46 H 0.000000 47 H 4.962077 0.000000 48 H 2.484670 4.307851 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866134 0.0627827 0.0601767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0620785058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0078233779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000038 -0.000007 0.000016 Rot= 1.000000 -0.000023 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2815 2618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3131 593. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298540 A.U. after 7 cycles NFock= 7 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 0.000005718 -0.000007357 -0.000007739 2 9 0.000006557 0.000001454 -0.000003718 3 9 -0.000015366 -0.000000662 -0.000001884 4 8 0.000004046 0.000003143 -0.000010328 5 7 -0.000014290 0.000017186 0.000019481 6 7 -0.000002950 0.000001443 0.000004907 7 7 -0.000001950 -0.000003205 -0.000000265 8 7 -0.000000379 0.000001485 -0.000002396 9 7 -0.000012038 0.000007830 0.000009003 10 6 -0.000011650 -0.000009646 0.000009381 11 6 0.000003537 0.000009700 -0.000006166 12 6 0.000001007 -0.000009897 -0.000006603 13 6 -0.000001490 -0.000000120 -0.000000854 14 6 -0.000001046 0.000001649 0.000006686 15 6 0.000004063 0.000002587 -0.000001501 16 6 0.000014836 0.000000365 0.000006410 17 6 0.000005871 0.000000159 0.000006799 18 6 0.000009707 0.000004067 -0.000000031 19 6 -0.000019492 -0.000000148 -0.000014671 20 6 -0.000009115 -0.000001186 -0.000000550 21 6 0.000014068 -0.000013968 -0.000004069 22 6 -0.000003764 -0.000003594 -0.000001875 23 6 0.000022877 0.000001893 0.000017462 24 6 -0.000004743 -0.000004333 -0.000008774 25 6 0.000005602 0.000001143 0.000006958 26 6 -0.000002574 0.000004028 -0.000011564 27 6 0.000000108 -0.000008212 0.000014854 28 6 -0.000008416 0.000002170 -0.000012571 29 6 0.000006439 0.000002674 0.000000966 30 6 -0.000003945 0.000006292 0.000009973 31 6 0.000019253 -0.000012025 -0.000028173 32 1 -0.000005198 0.000000915 0.000006358 33 1 0.000002897 -0.000001897 -0.000000996 34 1 -0.000002545 -0.000001351 0.000002858 35 1 -0.000002130 0.000001808 0.000000966 36 1 -0.000003493 -0.000000875 -0.000004624 37 1 0.000001044 -0.000003127 -0.000004622 38 1 0.000001039 0.000004384 0.000000837 39 1 -0.000002273 0.000002353 0.000001340 40 1 0.000004411 -0.000000140 0.000003416 41 1 0.000000404 0.000002144 0.000004280 42 1 -0.000001393 -0.000001236 0.000005156 43 1 0.000001062 -0.000001826 -0.000002173 44 1 -0.000003028 0.000002153 0.000005074 45 1 0.000001548 -0.000001594 0.000001476 46 1 -0.000003045 0.000001741 -0.000004501 47 1 0.000000637 -0.000000113 -0.000003186 48 1 -0.000000419 0.000001745 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028173 RMS 0.000007299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020912 RMS 0.000004039 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.75D-08 DEPred=-3.43D-08 R= 8.02D-01 Trust test= 8.02D-01 RLast= 2.55D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00181 0.00360 0.00484 0.00663 0.00718 Eigenvalues --- 0.01012 0.01026 0.01326 0.01515 0.01643 Eigenvalues --- 0.01705 0.01806 0.01812 0.01984 0.02050 Eigenvalues --- 0.02059 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02170 0.02178 0.02189 0.02197 0.02201 Eigenvalues --- 0.02218 0.02223 0.02243 0.02249 0.02261 Eigenvalues --- 0.02339 0.02423 0.02486 0.02505 0.02722 Eigenvalues --- 0.02751 0.03816 0.04256 0.04912 0.05154 Eigenvalues --- 0.05565 0.05652 0.05689 0.05903 0.06443 Eigenvalues --- 0.06826 0.07833 0.08537 0.09205 0.12712 Eigenvalues --- 0.14777 0.15810 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16085 0.16193 0.16287 0.16980 Eigenvalues --- 0.17387 0.19036 0.20376 0.21982 0.22333 Eigenvalues --- 0.22718 0.23033 0.23476 0.23999 0.24201 Eigenvalues --- 0.24341 0.24663 0.24795 0.24983 0.25002 Eigenvalues --- 0.25067 0.25149 0.25670 0.26016 0.27334 Eigenvalues --- 0.27677 0.29236 0.29380 0.29641 0.31182 Eigenvalues --- 0.32150 0.32848 0.33555 0.34230 0.34447 Eigenvalues --- 0.34453 0.34512 0.34736 0.34857 0.35326 Eigenvalues --- 0.35338 0.35351 0.35406 0.35459 0.35501 Eigenvalues --- 0.35577 0.35888 0.35893 0.36030 0.36080 Eigenvalues --- 0.36957 0.41072 0.41530 0.41731 0.42303 Eigenvalues --- 0.42853 0.43433 0.45000 0.45506 0.46117 Eigenvalues --- 0.46575 0.46781 0.47389 0.47499 0.47839 Eigenvalues --- 0.48058 0.48645 0.48949 0.50858 0.52064 Eigenvalues --- 0.52897 0.53506 0.55832 0.56865 0.60760 Eigenvalues --- 0.62877 0.65656 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.04217769D-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: 1.25324 0.12384 -0.48736 0.11028 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040872 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30536 -0.00000 0.00007 -0.00003 0.00004 3.30540 R2 3.23611 -0.00000 -0.00001 -0.00000 -0.00002 3.23609 R3 2.55770 -0.00000 0.00002 -0.00001 0.00001 2.55771 R4 2.53748 0.00002 -0.00003 0.00003 -0.00000 2.53747 R5 2.66304 0.00001 -0.00005 0.00004 -0.00001 2.66303 R6 1.84562 0.00000 -0.00001 0.00001 -0.00000 1.84561 R7 2.55273 0.00000 -0.00001 0.00000 -0.00001 2.55272 R8 2.73033 0.00000 -0.00003 0.00003 0.00000 2.73033 R9 2.53362 -0.00001 0.00001 -0.00002 -0.00001 2.53361 R10 2.45219 -0.00000 -0.00002 0.00000 -0.00002 2.45218 R11 2.59998 0.00000 0.00003 -0.00000 0.00003 2.60000 R12 2.50109 -0.00000 -0.00000 -0.00000 -0.00001 2.50108 R13 2.50235 0.00000 -0.00000 0.00001 0.00001 2.50235 R14 2.55800 -0.00000 0.00002 -0.00001 0.00001 2.55801 R15 2.19881 -0.00001 0.00001 -0.00001 -0.00000 2.19881 R16 2.94146 -0.00001 0.00005 -0.00002 0.00003 2.94149 R17 2.92872 -0.00000 -0.00003 0.00002 -0.00001 2.92871 R18 2.89468 -0.00001 -0.00000 0.00000 0.00000 2.89468 R19 2.89075 -0.00000 -0.00001 0.00001 -0.00000 2.89074 R20 2.83993 0.00000 -0.00002 0.00001 -0.00001 2.83992 R21 2.06877 0.00001 -0.00001 0.00001 0.00000 2.06877 R22 2.06446 0.00000 0.00000 0.00000 0.00001 2.06446 R23 2.05750 0.00000 -0.00000 0.00000 -0.00000 2.05750 R24 2.63698 -0.00001 -0.00003 -0.00000 -0.00003 2.63695 R25 2.63786 -0.00001 0.00002 -0.00001 0.00001 2.63787 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06582 0.00000 -0.00000 0.00001 0.00001 2.06582 R28 2.06562 0.00000 0.00000 0.00001 0.00001 2.06563 R29 2.61882 0.00001 0.00000 0.00001 0.00002 2.61884 R30 2.63053 0.00000 -0.00002 0.00001 -0.00001 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 -0.00000 -0.00000 -0.00000 -0.00000 2.59530 R33 2.77362 -0.00001 -0.00001 -0.00001 -0.00002 2.77360 R34 2.62428 -0.00001 -0.00000 -0.00002 -0.00002 2.62426 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00002 -0.00001 0.00001 2.62264 R37 2.04962 -0.00000 0.00000 -0.00000 -0.00000 2.04962 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65251 -0.00001 0.00000 -0.00001 -0.00001 2.65250 R41 2.65252 -0.00001 -0.00000 -0.00001 -0.00001 2.65251 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61865 0.00000 0.00001 -0.00001 0.00001 2.61866 R44 2.05086 0.00000 -0.00001 0.00001 0.00000 2.05086 R45 2.61971 0.00001 0.00000 0.00001 0.00001 2.61972 R46 2.04980 0.00000 -0.00000 0.00001 0.00000 2.04980 R47 2.65204 -0.00001 -0.00001 -0.00001 -0.00001 2.65203 R48 2.05078 0.00000 -0.00001 0.00000 -0.00000 2.05077 R49 2.65026 -0.00001 0.00000 -0.00001 -0.00000 2.65026 R50 2.05099 -0.00000 -0.00001 0.00000 -0.00001 2.05099 R51 2.69949 0.00001 -0.00001 0.00002 0.00001 2.69950 A1 1.56213 0.00000 -0.00002 0.00001 -0.00001 1.56212 A2 1.85965 0.00000 0.00003 -0.00001 0.00002 1.85968 A3 2.09174 -0.00001 -0.00003 0.00001 -0.00002 2.09172 A4 1.91270 0.00000 0.00000 0.00001 0.00001 1.91271 A5 2.26704 0.00000 0.00005 -0.00001 0.00003 2.26707 A6 1.95526 0.00000 0.00000 0.00001 0.00001 1.95527 A7 1.79116 -0.00000 0.00001 -0.00001 0.00000 1.79117 A8 1.79070 0.00000 0.00001 -0.00000 0.00000 1.79070 A9 1.87897 0.00000 0.00004 -0.00002 0.00003 1.87899 A10 1.90092 0.00000 -0.00001 0.00003 0.00002 1.90094 A11 1.93593 0.00000 -0.00003 0.00004 0.00001 1.93594 A12 1.92281 -0.00001 0.00002 -0.00007 -0.00005 1.92276 A13 1.90974 -0.00000 -0.00002 -0.00000 -0.00002 1.90972 A14 1.91522 0.00000 -0.00001 0.00002 0.00001 1.91523 A15 1.94109 -0.00000 -0.00002 0.00002 0.00000 1.94109 A16 1.94627 0.00000 -0.00000 -0.00001 -0.00002 1.94626 A17 1.85785 -0.00000 -0.00001 -0.00001 -0.00002 1.85783 A18 1.92596 0.00000 -0.00001 0.00001 0.00000 1.92596 A19 1.90664 0.00000 0.00001 0.00001 0.00002 1.90666 A20 1.88354 -0.00000 0.00003 -0.00002 0.00002 1.88356 A21 1.91736 0.00001 -0.00008 0.00011 0.00003 1.91739 A22 1.90171 -0.00000 -0.00001 -0.00000 -0.00001 1.90170 A23 1.88248 -0.00000 0.00006 -0.00006 0.00000 1.88249 A24 1.90008 -0.00000 -0.00002 0.00001 -0.00001 1.90007 A25 1.95499 -0.00000 0.00006 -0.00005 0.00001 1.95499 A26 1.90657 0.00000 -0.00002 -0.00000 -0.00002 1.90655 A27 2.14223 -0.00002 0.00006 -0.00003 0.00002 2.14225 A28 2.10628 0.00001 -0.00004 0.00003 -0.00001 2.10627 A29 2.03462 0.00000 -0.00002 0.00001 -0.00001 2.03461 A30 1.92354 -0.00000 0.00002 -0.00002 -0.00000 1.92354 A31 1.92848 0.00000 -0.00001 0.00002 0.00001 1.92850 A32 1.92263 0.00001 -0.00002 0.00003 0.00002 1.92264 A33 1.89842 -0.00000 0.00000 -0.00001 -0.00001 1.89841 A34 1.89643 -0.00000 0.00000 -0.00001 -0.00001 1.89642 A35 1.89366 -0.00000 0.00000 -0.00001 -0.00001 1.89365 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3.13995 D97 3.13902 -0.00000 0.00001 -0.00002 -0.00001 3.13901 D98 -0.00251 -0.00000 0.00002 -0.00002 0.00000 -0.00251 D99 -0.00254 0.00000 -0.00001 0.00001 -0.00000 -0.00254 D100 3.13912 0.00000 0.00000 0.00001 0.00001 3.13913 D101 -3.13173 0.00000 -0.00004 0.00002 -0.00002 -3.13175 D102 0.02252 -0.00000 -0.00006 0.00001 -0.00006 0.02246 D103 0.00792 -0.00000 -0.00001 -0.00003 -0.00004 0.00788 D104 -3.12101 -0.00000 -0.00004 -0.00005 -0.00008 -3.12110 D105 3.13348 -0.00000 0.00003 -0.00002 0.00001 3.13349 D106 -0.00448 -0.00000 0.00003 -0.00002 0.00001 -0.00447 D107 -0.00622 0.00000 0.00001 0.00003 0.00003 -0.00618 D108 3.13901 0.00000 0.00001 0.00003 0.00004 3.13904 D109 -0.00432 -0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D111 3.12479 0.00000 0.00003 0.00002 0.00005 3.12484 D112 -0.01049 0.00000 0.00003 0.00001 0.00004 -0.01045 D113 0.00094 0.00000 0.00001 -0.00000 0.00000 0.00095 D114 -3.13836 -0.00000 -0.00001 -0.00001 -0.00002 -3.13838 D115 3.13885 0.00000 0.00001 -0.00000 0.00000 3.13885 D116 -0.00046 -0.00000 -0.00001 -0.00000 -0.00002 -0.00047 D117 -0.00109 0.00000 0.00000 0.00002 0.00003 -0.00106 D118 -3.13989 0.00000 -0.00000 0.00002 0.00002 -3.13987 D119 3.13423 0.00000 0.00001 0.00003 0.00004 3.13427 D120 -0.00458 0.00000 0.00000 0.00003 0.00003 -0.00455 D121 0.00276 -0.00000 -0.00001 -0.00002 -0.00003 0.00273 D122 3.14157 -0.00000 -0.00001 -0.00002 -0.00003 3.14154 D123 -3.14111 -0.00000 0.00001 -0.00002 -0.00001 -3.14112 D124 -0.00230 -0.00000 0.00001 -0.00002 -0.00001 -0.00231 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002226 0.000006 NO RMS Displacement 0.000409 0.000004 NO Predicted change in Energy=-1.923640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762248 -1.630035 2.627598 2 9 0 -3.562956 -1.020921 1.750576 3 9 0 -6.953287 -0.907474 -1.482282 4 8 0 -0.770015 0.276789 -1.202533 5 7 0 -2.140619 1.986303 0.764497 6 7 0 1.556816 -1.067933 0.257459 7 7 0 -1.856816 2.696903 -0.348729 8 7 0 -3.727951 3.486522 0.631881 9 7 0 8.615079 0.924812 -1.746762 10 6 0 -1.498178 -0.215678 -0.101106 11 6 0 -0.872743 -1.581792 0.305678 12 6 0 -1.383448 0.794043 1.069023 13 6 0 -2.971853 -0.418835 -0.466372 14 6 0 -0.801932 -2.535627 -0.888145 15 6 0 0.489725 -1.404631 0.914581 16 6 0 -3.934462 -0.805099 0.467097 17 6 0 -3.417725 -0.207272 -1.772120 18 6 0 2.656431 -0.963152 1.077742 19 6 0 -5.274457 -0.976011 0.157692 20 6 0 -4.752118 -0.367524 -2.134626 21 6 0 -3.262645 2.459154 1.325767 22 6 0 2.412328 -1.231220 2.402396 23 6 0 -5.660118 -0.749512 -1.157011 24 6 0 3.943741 -0.571955 0.491211 25 6 0 -2.837552 3.584982 -0.382931 26 6 0 5.140309 -0.645976 1.221252 27 6 0 3.983821 -0.108924 -0.833261 28 6 0 6.343457 -0.260582 0.651901 29 6 0 5.181543 0.277616 -1.414520 30 6 0 6.368993 0.204716 -0.671866 31 6 0 7.606911 0.601268 -1.264276 32 1 0 -1.530337 -2.008439 1.069887 33 1 0 -0.333190 1.064500 1.200543 34 1 0 -1.767654 0.383567 2.001409 35 1 0 -0.133873 -2.134671 -1.651827 36 1 0 -1.793773 -2.674718 -1.326281 37 1 0 -0.423716 -3.510452 -0.569551 38 1 0 -0.986448 1.226240 -1.277082 39 1 0 -2.686422 0.085254 -2.517388 40 1 0 -5.988684 -1.272733 0.917027 41 1 0 -5.088377 -0.201343 -3.152317 42 1 0 -3.688786 2.036347 2.224483 43 1 0 3.095580 -1.206110 3.239978 44 1 0 -2.901821 4.328403 -1.165386 45 1 0 5.137796 -1.018615 2.240537 46 1 0 3.058391 -0.054741 -1.396496 47 1 0 7.265073 -0.322199 1.221581 48 1 0 5.205312 0.637572 -2.438151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455061 0.000000 3 F 8.771698 4.685999 0.000000 4 O 4.544635 4.266781 6.301872 0.000000 5 N 4.997567 3.469696 6.048449 2.944521 0.000000 6 N 2.562197 5.333261 8.687595 3.058431 4.822497 7 N 5.868595 4.597848 6.344328 2.786947 1.350840 8 N 7.093936 4.647122 5.846338 4.734643 2.188119 9 N 9.345011 12.818805 15.678050 9.423168 11.095865 10 C 3.815200 2.887983 5.669607 1.409215 2.451677 11 C 2.840217 3.104762 6.373737 2.395742 3.814358 12 C 3.592954 2.916995 6.358256 2.409111 1.444828 13 C 4.998316 2.372081 4.137953 2.423616 2.826779 14 C 3.953126 4.108580 6.390857 2.830114 4.997115 15 C 1.749144 4.155760 7.835212 2.982665 4.294144 16 C 5.235205 1.353482 3.594977 3.737897 3.331403 17 C 6.233293 3.618356 3.615867 2.751202 3.588481 18 C 2.536674 6.255942 9.945024 4.298562 5.639956 19 C 6.555149 2.338489 2.347910 4.869262 4.354820 20 C 7.394656 4.115316 2.358442 4.140179 4.556900 21 C 5.883536 3.518746 5.730634 4.167520 1.340728 22 C 1.712464 6.014409 10.144471 5.039535 5.810723 23 C 7.506355 3.595248 1.342774 4.996846 4.854250 24 C 3.975624 7.624833 11.079372 5.080220 6.605968 25 C 7.015572 5.127612 6.191123 3.986302 2.087602 26 C 4.702510 8.727404 12.394860 6.454313 7.755606 27 C 4.966876 8.028810 10.985411 4.783732 6.667202 28 C 6.076897 9.996110 13.482456 7.370833 8.777284 29 C 6.285540 9.389903 12.192749 5.955332 7.828268 30 C 6.759316 10.296310 13.393166 7.159066 8.811963 31 C 8.183814 11.682754 14.639782 8.383435 10.052293 32 H 2.797428 2.360099 6.093773 3.311230 4.052613 33 H 3.239905 3.883671 7.410257 2.566335 2.075249 34 H 3.293494 2.293166 6.379160 3.357370 2.058596 35 H 4.401269 4.957358 6.931030 2.534104 5.181514 36 H 4.822631 3.915623 5.456013 3.126466 5.120232 37 H 3.894129 4.629857 7.088292 3.855358 5.911155 38 H 5.144197 4.566709 6.340190 0.976656 2.465330 39 H 6.427007 4.495269 4.501454 2.331983 3.831795 40 H 6.973435 2.577280 2.611619 5.841923 5.045016 41 H 8.347358 5.199709 2.601064 4.762197 5.368101 42 H 5.780705 3.096337 5.750057 4.833188 2.128587 43 H 2.449318 6.825592 11.107144 6.072702 6.613417 44 H 7.957079 6.128229 6.627911 4.578379 3.128787 45 H 4.434983 8.714537 12.651721 6.959528 8.011464 46 H 4.893583 7.394579 10.048295 3.847626 5.988778 47 H 6.780417 10.863436 14.484999 8.414140 9.695625 48 H 7.109477 9.857918 12.293592 6.112401 8.126422 6 7 8 9 10 6 N 0.000000 7 N 5.118041 0.000000 8 N 6.986560 2.255269 0.000000 9 N 7.603092 10.712394 12.828511 0.000000 10 C 3.191849 2.945008 4.383543 10.309552 0.000000 11 C 2.483774 4.438906 5.826357 10.025684 1.556570 12 C 3.573617 2.419706 3.596837 10.388276 1.549807 13 C 4.631858 3.311340 4.126700 11.734640 1.531800 14 C 3.005033 5.364991 6.865737 10.069357 2.546832 15 C 1.297635 4.891298 6.464680 8.861740 2.529227 16 C 5.501560 4.152855 4.299745 12.860200 2.570166 17 C 5.441138 3.591200 4.418097 12.085967 2.544999 18 C 1.375862 5.983329 7.794788 6.859134 4.382827 19 C 6.832620 5.042522 4.746655 14.147765 3.860746 20 C 6.783457 4.578528 4.853467 13.435122 3.840102 21 C 6.067028 2.199276 1.324187 12.364261 3.507711 22 C 2.315020 6.420626 7.943226 7.767761 4.752989 23 C 7.361131 5.195787 4.987723 14.385145 4.326853 24 C 2.449091 6.710991 8.680201 5.391681 5.485641 25 C 6.431967 1.323517 1.353642 11.836355 4.039600 26 C 3.734751 7.911981 9.801578 4.832237 6.782573 27 C 2.828378 6.497729 8.633962 4.832354 5.531705 28 C 4.870250 8.774535 10.745904 3.509845 7.877835 29 C 4.212441 7.518468 9.688339 3.509760 6.825472 30 C 5.063628 8.601125 10.696648 2.592073 7.899043 31 C 6.457984 9.736121 11.849017 1.163562 9.215368 32 H 3.327928 4.925373 5.934303 10.930093 2.141552 33 H 3.001466 2.717797 4.208797 9.422188 2.165720 34 H 4.024962 3.298883 3.917487 11.051827 2.202790 35 H 2.764369 5.292515 7.051988 9.268959 2.819326 36 H 4.039361 5.460211 6.748061 11.021688 2.763206 37 H 3.251515 6.374465 7.830648 10.136923 3.497062 38 H 3.753164 1.944796 4.033467 9.617732 1.929745 39 H 5.199489 3.494573 4.750926 11.358814 2.709410 40 H 7.577041 5.867920 5.276621 15.006494 4.724257 41 H 7.519052 5.167487 5.456305 13.821306 4.711648 42 H 6.404848 3.227053 2.154281 12.976570 3.908803 43 H 3.358914 7.255243 8.682370 7.737782 5.765970 44 H 7.143135 2.102559 2.149749 12.023369 4.873559 45 H 4.093708 8.332705 10.074002 5.636218 7.082666 46 H 2.452928 5.729627 7.918921 5.653228 4.739859 47 H 5.836938 9.736001 11.649064 3.491220 8.863149 48 H 4.846296 7.647234 9.866347 3.490993 7.150286 11 12 13 14 15 11 C 0.000000 12 C 2.547176 0.000000 13 C 2.520872 2.520226 0.000000 14 C 1.529715 3.905812 3.060598 0.000000 15 C 1.502819 2.892541 3.855042 2.489447 0.000000 16 C 3.162821 3.070381 1.395414 3.826768 4.486994 17 C 3.561388 3.634970 1.395900 3.611789 4.890827 18 C 3.665224 4.405500 5.861583 4.277577 2.217237 19 C 4.445667 4.370762 2.449874 4.850737 5.829441 20 C 4.741211 4.791715 2.440296 4.675292 6.152249 21 C 4.804317 2.523865 3.402814 5.992024 5.401684 22 C 3.912904 4.504163 6.154609 4.781276 2.437226 23 C 5.074555 5.062380 2.795191 5.183094 6.522364 24 C 4.924704 5.529807 6.983256 5.317899 3.578103 25 C 5.570477 3.465824 4.006938 6.469996 6.136005 26 C 6.153927 6.682532 8.288959 6.582595 4.722027 27 C 5.201225 5.765554 6.972235 5.366129 4.116129 28 C 7.344318 7.809692 9.383527 7.655335 5.970262 29 C 6.562839 7.038024 8.237833 6.632751 5.501620 30 C 7.522628 7.967329 9.363890 7.679741 6.298619 31 C 8.895788 9.290210 10.657744 8.982774 7.708786 32 H 1.094747 2.806328 2.639110 2.154620 2.114085 33 H 2.845129 1.092468 3.455637 4.188466 2.618314 34 H 2.745725 1.088784 2.860750 4.219459 3.078085 35 H 2.164124 4.188296 3.521865 1.091000 2.740125 36 H 2.169349 4.235346 2.686322 1.093187 3.442230 37 H 2.165036 4.704751 4.007711 1.093084 2.733405 38 H 3.225384 2.418390 2.702842 3.786418 3.728801 39 H 3.746756 3.881039 2.131253 3.615903 4.907757 40 H 5.161601 5.050036 3.426982 5.635241 6.479752 41 H 5.624495 5.704121 3.426554 5.380425 7.007338 42 H 4.970195 2.862340 3.712494 6.239016 5.569212 43 H 4.949630 5.364266 7.153361 5.830918 3.498194 44 H 6.419626 4.448566 4.798936 7.183405 6.978290 45 H 6.339355 6.869119 8.570502 6.882612 4.848890 46 H 4.547868 5.150646 6.112409 4.616851 3.709626 47 H 8.285499 8.721593 10.375605 8.627095 6.868133 48 H 7.028295 7.465689 8.477614 6.968407 6.135810 16 17 18 19 20 16 C 0.000000 17 C 2.374554 0.000000 18 C 6.621008 6.751921 0.000000 19 C 1.385831 2.786142 7.984086 0.000000 20 C 2.762063 1.392012 8.096955 2.428542 0.000000 21 C 3.441511 4.090328 6.841722 4.148752 4.709878 22 C 6.648963 7.243243 1.373374 8.011896 8.524073 23 C 2.370380 2.387616 8.614217 1.388697 1.387843 24 C 7.881690 7.710178 1.467727 9.233075 9.085966 25 C 4.604190 4.080152 7.280312 5.199369 4.728245 26 C 9.107444 9.077041 2.508156 10.474131 10.449859 27 C 8.054490 7.461502 2.478629 9.351446 8.836122 28 C 10.293992 10.057802 3.777447 11.650408 11.440627 29 C 9.370929 8.620348 3.758599 10.647599 9.980600 30 C 10.415284 9.856984 4.267102 11.732527 11.231484 31 C 11.754949 11.065904 5.695587 13.055245 12.427456 32 H 2.755213 3.857905 4.315289 3.989541 4.831291 33 H 4.123409 4.468611 3.614455 5.446773 5.718476 34 H 2.908968 4.160691 4.715861 4.188724 5.155380 35 H 4.549954 3.809596 4.075390 5.571576 4.968309 36 H 3.360690 2.987354 5.339766 4.147643 3.837756 37 H 4.551804 4.617495 4.323149 5.521047 5.573376 38 H 3.982371 2.865506 4.858930 5.029463 4.178006 39 H 3.355217 1.084342 6.524584 3.870434 2.149096 40 H 2.154286 3.869955 8.652149 1.083861 3.414833 41 H 3.846583 2.167039 8.857528 3.404541 1.084612 42 H 3.350011 4.591311 7.111524 3.982496 5.090295 43 H 7.567772 8.279006 2.219717 8.922497 9.548610 44 H 5.484905 4.605066 7.995395 5.959592 5.139528 45 H 9.246435 9.484547 2.740865 10.618619 10.834038 46 H 7.275714 6.488793 2.666203 8.526464 7.851543 47 H 11.235302 11.094936 4.655222 12.601552 12.477141 48 H 9.698311 8.689886 4.628241 10.916391 10.012630 21 22 23 24 25 21 C 0.000000 22 C 6.854437 0.000000 23 C 4.712494 8.835485 0.000000 24 C 7.862322 2.536235 9.745885 0.000000 25 C 2.089938 7.649516 5.230097 8.001887 0.000000 26 C 8.958928 3.029767 11.059659 1.403643 9.171733 27 C 7.985468 3.768105 9.670611 1.403648 7.770385 28 C 10.006411 4.411366 12.148951 2.425162 10.007506 29 C 9.141804 4.951160 10.893250 2.426053 8.735487 30 C 10.091653 5.212312 12.076647 2.799609 9.811736 31 C 11.327282 6.617113 13.336047 4.228120 10.897988 32 H 4.798515 4.233705 4.857886 5.688927 5.925019 33 H 3.246914 3.775268 6.101217 4.633927 3.889994 34 H 2.645667 4.498953 5.139140 5.984460 4.132653 35 H 6.305435 4.871970 5.718644 4.864322 6.452474 36 H 5.962180 5.803275 4.322464 6.375262 6.415859 37 H 6.876623 4.697926 5.948765 5.369792 7.497108 38 H 3.670963 5.579368 5.075549 5.537791 3.128859 39 H 4.553819 7.206569 3.374955 7.310449 4.102054 40 H 4.639541 8.531415 2.164105 9.966217 5.934385 41 H 5.519491 9.390211 2.146771 9.746374 5.203073 42 H 1.080766 6.923311 4.804338 8.250026 3.149838 43 H 7.584549 1.081206 9.808375 2.945717 8.442872 44 H 3.135303 8.478128 5.778710 8.580183 1.081221 45 H 9.137784 2.738536 11.323016 2.164581 9.575065 46 H 7.327065 4.029030 8.749426 2.148207 7.002646 47 H 10.889427 5.076394 13.149176 3.409848 10.950048 48 H 9.444127 5.892710 11.028276 3.411110 8.809020 26 27 28 29 30 26 C 0.000000 27 C 2.418039 0.000000 28 C 1.385733 2.792237 0.000000 29 C 2.793209 1.386294 2.431007 0.000000 30 C 2.411895 2.411112 1.403393 1.402457 0.000000 31 C 3.717203 3.717113 2.451700 2.451476 1.428512 32 H 6.810047 6.134824 8.076284 7.513166 8.386368 33 H 5.734575 4.914251 6.828943 6.153862 7.011733 34 H 7.027699 6.430970 8.247801 7.744103 8.566412 35 H 6.187713 4.661449 7.125670 5.842011 6.979994 36 H 7.660758 6.340896 8.715261 7.574899 8.680446 37 H 6.509268 5.573717 7.605802 6.817797 7.742986 38 H 6.876337 5.165580 7.723932 6.242026 7.450658 39 H 8.704588 6.882306 9.576153 7.947213 9.242335 40 H 11.150778 10.191606 12.376447 11.515801 12.546697 41 H 11.133365 9.364366 12.048336 10.426917 11.729827 42 H 9.281930 8.533515 10.411282 9.747728 10.625564 43 H 2.927442 4.310923 4.259210 5.311970 5.292275 44 H 9.752761 8.198308 10.480290 9.044983 10.158560 45 H 1.085268 3.406967 2.133540 3.878346 3.390349 46 H 3.396549 1.084707 3.876849 2.149083 3.398895 47 H 2.149291 3.877431 1.085222 3.413195 2.160032 48 H 3.878524 2.150574 3.413279 1.085335 2.159000 31 32 33 34 35 31 C 0.000000 32 H 9.785101 0.000000 33 H 8.326771 3.300482 0.000000 34 H 9.929480 2.577934 1.778411 0.000000 35 H 8.219203 3.061662 4.290738 4.728308 0.000000 36 H 9.955340 2.500989 4.743405 4.519659 1.775641 37 H 9.048749 2.483629 4.906282 4.855861 1.774290 38 H 8.616065 4.033264 2.567397 3.474030 3.487555 39 H 10.382161 4.311452 4.507730 4.620893 3.491815 40 H 13.896409 4.521226 6.125982 4.662221 6.451416 41 H 12.859985 5.809668 6.569745 6.158751 5.525969 42 H 11.908974 4.727820 3.640462 2.544050 6.712718 43 H 6.626238 5.172247 4.590362 5.264235 5.934757 44 H 11.150550 6.858059 4.780015 5.184270 7.047658 45 H 4.583040 6.842089 5.945809 7.050429 6.647298 46 H 4.597484 5.563848 4.415896 5.918496 3.818619 47 H 2.673786 8.956877 7.723793 9.093756 8.141617 48 H 2.673383 8.042181 6.640585 8.270216 6.067168 36 37 38 39 40 36 H 0.000000 37 H 1.774302 0.000000 38 H 3.983926 4.822190 0.000000 39 H 3.135763 4.673651 2.393767 0.000000 40 H 4.959363 6.179496 6.006775 4.954217 0.000000 41 H 4.506263 6.275344 4.730784 2.500932 4.303254 42 H 6.196220 7.016714 4.496650 5.224637 4.236624 43 H 6.849329 5.675204 6.556150 8.261140 9.376801 44 H 7.092064 8.242795 3.647540 4.458544 6.725912 45 H 7.969412 6.710906 7.410761 9.223599 11.207802 46 H 5.514772 4.975022 4.244514 5.854817 9.417296 47 H 9.699929 8.514140 8.759485 10.638522 13.291288 48 H 7.822705 7.237660 6.327125 7.911435 11.841116 41 42 43 44 45 41 H 0.000000 42 H 5.989666 0.000000 43 H 10.433031 7.587646 0.000000 44 H 5.408098 4.167019 9.273989 0.000000 45 H 11.589885 9.340321 2.281378 10.238474 0.000000 46 H 8.335120 7.937792 4.777439 7.401993 4.298951 47 H 13.105469 11.249692 4.715919 11.432036 2.459384 48 H 10.352480 10.139117 6.331767 8.998210 4.963630 46 47 48 46 H 0.000000 47 H 4.962059 0.000000 48 H 2.484675 4.307831 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865853 0.0627861 0.0601785 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0575195323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0032660358 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000006 0.000006 0.000004 Rot= 1.000000 -0.000024 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2521 2077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 935. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2773 1533. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298541 A.U. after 6 cycles NFock= 6 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 -0.000000001 -0.000001621 -0.000013663 2 9 0.000003533 -0.000000077 -0.000006039 3 9 -0.000015110 -0.000001124 -0.000000997 4 8 0.000004702 0.000005461 -0.000012648 5 7 -0.000002756 0.000013709 0.000018875 6 7 0.000004706 0.000002736 0.000004312 7 7 0.000003773 -0.000003011 -0.000003694 8 7 0.000002947 0.000004322 -0.000000440 9 7 -0.000010015 -0.000012788 -0.000000145 10 6 -0.000014105 -0.000014445 0.000018811 11 6 0.000001370 0.000015361 -0.000014660 12 6 0.000002204 -0.000007230 -0.000004019 13 6 0.000002369 0.000005060 -0.000012333 14 6 -0.000002333 -0.000002056 0.000004552 15 6 0.000004925 -0.000004627 0.000015536 16 6 0.000007994 -0.000001911 0.000017206 17 6 0.000007737 0.000000186 0.000007391 18 6 -0.000003153 0.000002819 -0.000005529 19 6 -0.000012113 -0.000000259 -0.000008356 20 6 -0.000013894 -0.000001701 0.000001322 21 6 0.000007553 -0.000017750 -0.000007864 22 6 0.000001673 -0.000007219 0.000001142 23 6 0.000025444 0.000004523 0.000008886 24 6 -0.000000784 -0.000001838 -0.000006485 25 6 -0.000005060 -0.000001886 0.000009793 26 6 0.000003302 0.000005368 -0.000008707 27 6 -0.000001196 -0.000002372 0.000004134 28 6 -0.000010734 -0.000003373 -0.000006602 29 6 0.000004435 -0.000001829 0.000002752 30 6 -0.000000407 -0.000008470 -0.000002804 31 6 0.000011722 0.000027075 -0.000008619 32 1 -0.000003573 -0.000000775 0.000005954 33 1 0.000000364 -0.000001209 -0.000001790 34 1 -0.000003372 -0.000002479 0.000001954 35 1 -0.000000881 0.000002933 0.000000428 36 1 -0.000002300 -0.000000297 -0.000002776 37 1 0.000000364 -0.000000772 -0.000004128 38 1 -0.000000833 0.000003397 0.000000545 39 1 -0.000001042 0.000001987 0.000001875 40 1 0.000003498 -0.000000536 0.000003877 41 1 0.000000104 0.000002422 0.000003226 42 1 -0.000001446 0.000002968 0.000005670 43 1 0.000002168 -0.000001778 -0.000002573 44 1 -0.000002179 0.000001892 0.000005083 45 1 0.000001524 -0.000001652 0.000000597 46 1 -0.000001182 0.000001988 -0.000003675 47 1 0.000001747 -0.000000972 -0.000002244 48 1 -0.000001691 0.000001850 -0.000003132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027075 RMS 0.000007184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019020 RMS 0.000003429 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.44D-08 DEPred=-1.92D-08 R= 7.47D-01 Trust test= 7.47D-01 RLast= 1.69D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00348 0.00398 0.00618 0.00674 Eigenvalues --- 0.01012 0.01026 0.01330 0.01516 0.01702 Eigenvalues --- 0.01759 0.01803 0.01891 0.01991 0.02050 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02178 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02227 0.02243 0.02250 0.02261 Eigenvalues --- 0.02419 0.02458 0.02503 0.02586 0.02737 Eigenvalues --- 0.03374 0.04093 0.04910 0.05178 0.05541 Eigenvalues --- 0.05646 0.05688 0.05881 0.05916 0.06639 Eigenvalues --- 0.06987 0.07869 0.08516 0.09217 0.12711 Eigenvalues --- 0.14782 0.15850 0.15959 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16036 0.16074 0.16189 0.16415 0.16982 Eigenvalues --- 0.17385 0.19088 0.20359 0.21977 0.22367 Eigenvalues --- 0.22719 0.23390 0.23478 0.24079 0.24209 Eigenvalues --- 0.24456 0.24673 0.24762 0.24962 0.25003 Eigenvalues --- 0.25113 0.25153 0.25831 0.26038 0.27332 Eigenvalues --- 0.27536 0.29339 0.29506 0.29875 0.31389 Eigenvalues --- 0.32185 0.33103 0.33602 0.34237 0.34452 Eigenvalues --- 0.34463 0.34518 0.34765 0.34831 0.35328 Eigenvalues --- 0.35342 0.35394 0.35409 0.35460 0.35489 Eigenvalues --- 0.35561 0.35888 0.35894 0.36051 0.36157 Eigenvalues --- 0.36989 0.41083 0.41537 0.41653 0.42316 Eigenvalues --- 0.42853 0.43598 0.45101 0.45642 0.46142 Eigenvalues --- 0.46553 0.47038 0.47370 0.47411 0.47745 Eigenvalues --- 0.47915 0.48894 0.49193 0.49778 0.52068 Eigenvalues --- 0.52944 0.53669 0.55713 0.56597 0.60641 Eigenvalues --- 0.62736 0.65146 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.45318965D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.55980 -0.37779 -0.18201 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00033535 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30540 -0.00001 0.00004 -0.00003 0.00001 3.30541 R2 3.23609 0.00000 -0.00001 0.00000 -0.00001 3.23608 R3 2.55771 -0.00001 0.00001 -0.00001 0.00000 2.55771 R4 2.53747 0.00002 -0.00001 0.00002 0.00002 2.53749 R5 2.66303 0.00002 -0.00002 0.00003 0.00001 2.66304 R6 1.84561 0.00000 -0.00000 0.00001 0.00000 1.84561 R7 2.55272 0.00000 -0.00001 0.00000 -0.00001 2.55271 R8 2.73033 0.00000 -0.00000 0.00000 0.00000 2.73033 R9 2.53361 -0.00001 -0.00001 -0.00001 -0.00002 2.53359 R10 2.45218 -0.00000 -0.00002 0.00000 -0.00001 2.45216 R11 2.60000 -0.00001 0.00002 -0.00001 0.00001 2.60001 R12 2.50108 0.00000 -0.00001 0.00000 -0.00000 2.50108 R13 2.50235 0.00000 0.00000 0.00000 0.00001 2.50236 R14 2.55801 -0.00001 0.00001 -0.00001 0.00000 2.55801 R15 2.19881 -0.00001 0.00000 -0.00001 -0.00000 2.19881 R16 2.94149 -0.00001 0.00003 -0.00003 0.00000 2.94149 R17 2.92871 -0.00001 -0.00001 -0.00001 -0.00002 2.92869 R18 2.89468 -0.00001 0.00001 -0.00003 -0.00002 2.89466 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00001 2.89074 R20 2.83992 0.00001 -0.00001 0.00001 -0.00000 2.83992 R21 2.06877 0.00001 -0.00000 0.00001 0.00001 2.06878 R22 2.06446 -0.00000 0.00001 -0.00000 0.00000 2.06447 R23 2.05750 0.00000 -0.00000 0.00001 0.00000 2.05751 R24 2.63695 -0.00000 -0.00002 -0.00000 -0.00002 2.63693 R25 2.63787 -0.00001 0.00001 -0.00001 0.00000 2.63787 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06582 0.00000 0.00000 0.00000 0.00001 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00001 2.06563 R29 2.61884 0.00000 0.00001 0.00001 0.00002 2.61886 R30 2.63052 0.00001 -0.00001 0.00001 -0.00000 2.63052 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59530 0.00000 -0.00000 0.00000 0.00000 2.59530 R33 2.77360 -0.00000 -0.00001 0.00000 -0.00001 2.77359 R34 2.62426 -0.00000 -0.00001 -0.00001 -0.00002 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62264 -0.00000 0.00001 -0.00001 0.00001 2.62265 R37 2.04962 -0.00000 -0.00000 -0.00000 -0.00000 2.04962 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R41 2.65251 -0.00000 -0.00001 -0.00000 -0.00001 2.65250 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61866 -0.00000 0.00001 -0.00001 -0.00000 2.61865 R44 2.05086 0.00000 -0.00000 0.00001 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00001 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00001 2.04980 R47 2.65203 -0.00000 -0.00001 -0.00000 -0.00001 2.65202 R48 2.05077 0.00000 -0.00000 0.00000 -0.00000 2.05077 R49 2.65026 -0.00000 -0.00000 -0.00000 -0.00001 2.65025 R50 2.05099 0.00000 -0.00001 0.00000 -0.00000 2.05098 R51 2.69950 0.00001 0.00000 0.00001 0.00001 2.69951 A1 1.56212 0.00000 -0.00001 0.00001 -0.00000 1.56212 A2 1.85968 0.00000 0.00002 0.00000 0.00002 1.85970 A3 2.09172 -0.00000 -0.00001 -0.00002 -0.00003 2.09169 A4 1.91271 0.00000 0.00001 0.00000 0.00001 1.91272 A5 2.26707 0.00000 0.00003 -0.00001 0.00002 2.26709 A6 1.95527 0.00000 0.00001 0.00000 0.00001 1.95528 A7 1.79117 -0.00000 0.00001 -0.00002 -0.00001 1.79115 A8 1.79070 0.00000 0.00001 -0.00002 -0.00001 1.79069 A9 1.87899 0.00000 0.00002 0.00002 0.00004 1.87903 A10 1.90094 0.00000 0.00001 0.00002 0.00002 1.90097 A11 1.93594 -0.00000 -0.00000 0.00000 0.00000 1.93594 A12 1.92276 -0.00000 -0.00003 -0.00001 -0.00004 1.92272 A13 1.90972 -0.00000 -0.00001 -0.00001 -0.00002 1.90971 A14 1.91523 -0.00000 0.00001 -0.00001 -0.00000 1.91523 A15 1.94109 -0.00000 -0.00000 0.00000 0.00000 1.94109 A16 1.94626 0.00000 -0.00002 0.00003 0.00001 1.94627 A17 1.85783 -0.00000 -0.00001 -0.00001 -0.00003 1.85781 A18 1.92596 -0.00000 0.00000 0.00000 0.00000 1.92597 A19 1.90666 0.00000 0.00002 -0.00001 0.00001 1.90667 A20 1.88356 -0.00000 0.00002 -0.00002 -0.00000 1.88355 A21 1.91739 -0.00000 0.00001 -0.00001 0.00000 1.91739 A22 1.90170 0.00000 -0.00001 0.00001 -0.00000 1.90169 A23 1.88249 -0.00000 0.00001 -0.00002 -0.00001 1.88248 A24 1.90007 -0.00000 -0.00001 0.00000 -0.00000 1.90007 A25 1.95499 -0.00000 0.00001 -0.00001 -0.00000 1.95499 A26 1.90655 0.00000 -0.00002 0.00002 0.00000 1.90655 A27 2.14225 -0.00001 0.00003 -0.00005 -0.00002 2.14224 A28 2.10627 0.00001 -0.00002 0.00003 0.00001 2.10628 A29 2.03461 0.00001 -0.00001 0.00002 0.00000 2.03461 A30 1.92354 -0.00000 0.00000 -0.00002 -0.00002 1.92352 A31 1.92850 0.00000 0.00001 0.00001 0.00002 1.92851 A32 1.92264 0.00000 0.00001 0.00002 0.00002 1.92266 A33 1.89841 0.00000 -0.00001 -0.00000 -0.00001 1.89840 A34 1.89642 0.00000 -0.00000 -0.00000 -0.00001 1.89641 A35 1.89365 -0.00000 -0.00000 -0.00000 -0.00001 1.89365 A36 1.98368 -0.00000 -0.00001 0.00000 -0.00001 1.98368 A37 2.12101 0.00000 -0.00003 0.00001 -0.00002 2.12099 A38 2.17845 -0.00000 0.00004 -0.00001 0.00003 2.17848 A39 2.08191 -0.00000 -0.00000 -0.00001 -0.00001 2.08189 A40 2.04593 0.00001 -0.00001 0.00002 0.00001 2.04594 A41 2.15533 -0.00000 0.00001 -0.00001 0.00000 2.15533 A42 2.13217 -0.00000 0.00000 -0.00001 -0.00001 2.13216 A43 2.05825 0.00000 0.00000 0.00001 0.00001 2.05826 A44 2.09275 0.00000 -0.00000 0.00000 -0.00000 2.09275 A45 2.00218 -0.00000 -0.00001 0.00000 -0.00001 2.00217 A46 2.07490 -0.00000 -0.00001 -0.00001 -0.00002 2.07489 A47 2.20602 0.00000 0.00002 0.00001 0.00003 2.20605 A48 2.04854 -0.00000 -0.00000 -0.00001 -0.00001 2.04854 A49 2.11124 -0.00000 -0.00000 -0.00001 -0.00002 2.11123 A50 2.12340 0.00000 0.00000 0.00002 0.00002 2.12342 A51 2.06623 -0.00000 0.00001 -0.00001 0.00000 2.06623 A52 2.12223 -0.00000 0.00000 -0.00001 -0.00000 2.12222 A53 2.09473 0.00000 -0.00001 0.00001 0.00000 2.09473 A54 1.92659 0.00000 -0.00001 0.00001 0.00000 1.92659 A55 2.14137 0.00000 -0.00002 0.00002 -0.00000 2.14137 A56 2.21519 -0.00000 0.00003 -0.00003 -0.00000 2.21519 A57 1.92151 -0.00000 0.00002 -0.00001 0.00001 1.92152 A58 2.10883 0.00000 -0.00002 0.00001 -0.00002 2.10881 A59 2.25279 0.00000 0.00001 0.00000 0.00001 2.25279 A60 2.06872 -0.00000 0.00001 -0.00001 0.00001 2.06872 A61 2.08498 -0.00000 -0.00000 -0.00001 -0.00001 2.08497 A62 2.12949 0.00000 -0.00001 0.00002 0.00001 2.12949 A63 2.12443 0.00000 0.00001 -0.00000 0.00001 2.12445 A64 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 A65 2.07581 -0.00000 -0.00001 -0.00001 -0.00002 2.07579 A66 2.00340 0.00000 -0.00001 0.00002 0.00001 2.00341 A67 2.12247 0.00000 0.00001 -0.00000 0.00001 2.12248 A68 2.15729 -0.00000 -0.00000 -0.00002 -0.00002 2.15727 A69 2.10806 0.00000 0.00001 0.00000 0.00001 2.10807 A70 2.09973 -0.00000 0.00001 0.00000 0.00001 2.09974 A71 2.07532 -0.00000 -0.00001 -0.00000 -0.00002 2.07530 A72 2.10864 0.00000 0.00001 0.00000 0.00001 2.10866 A73 2.07382 0.00000 -0.00001 0.00001 0.00000 2.07382 A74 2.10072 -0.00000 -0.00000 -0.00001 -0.00002 2.10070 A75 2.08928 0.00000 0.00000 0.00001 0.00001 2.08929 A76 2.10119 -0.00000 -0.00000 -0.00001 -0.00001 2.10118 A77 2.09270 -0.00000 -0.00000 0.00000 0.00000 2.09270 A78 2.08863 0.00000 -0.00000 0.00001 0.00000 2.08863 A79 2.10232 -0.00000 0.00001 -0.00001 -0.00000 2.10232 A80 2.09224 -0.00000 -0.00001 0.00000 -0.00000 2.09223 A81 2.09592 -0.00000 -0.00001 -0.00001 -0.00002 2.09590 A82 2.09322 0.00000 -0.00000 0.00001 0.00001 2.09323 A83 2.09404 0.00000 0.00001 -0.00000 0.00001 2.09405 A84 3.14172 -0.00000 -0.00003 -0.00001 -0.00004 3.14168 A85 3.14101 0.00002 -0.00025 0.00059 0.00034 3.14135 D1 0.00514 -0.00000 0.00001 0.00003 0.00004 0.00518 D2 -3.12664 -0.00000 0.00003 -0.00003 -0.00001 -3.12665 D3 -0.00436 0.00000 -0.00001 -0.00002 -0.00002 -0.00438 D4 3.12614 -0.00000 0.00005 -0.00003 0.00002 3.12616 D5 -2.85356 0.00000 0.00015 0.00001 0.00016 -2.85340 D6 -0.76892 -0.00000 0.00013 0.00001 0.00014 -0.76877 D7 1.34072 -0.00000 0.00015 0.00000 0.00016 1.34088 D8 3.00666 -0.00000 0.00015 -0.00006 0.00009 3.00675 D9 0.01295 0.00000 -0.00004 0.00012 0.00008 0.01303 D10 -1.01129 0.00000 -0.00012 0.00002 -0.00010 -1.01139 D11 1.06883 -0.00000 -0.00012 0.00002 -0.00010 1.06874 D12 3.13653 0.00000 -0.00014 0.00005 -0.00010 3.13643 D13 1.94836 -0.00000 0.00011 -0.00020 -0.00009 1.94827 D14 -2.25470 -0.00000 0.00011 -0.00020 -0.00009 -2.25479 D15 -0.18701 -0.00000 0.00008 -0.00017 -0.00009 -0.18709 D16 -0.02018 -0.00000 0.00005 -0.00014 -0.00008 -0.02026 D17 3.13007 0.00000 -0.00005 -0.00001 -0.00006 3.13001 D18 -2.99441 0.00000 -0.00015 0.00006 -0.00009 -2.99450 D19 0.15584 0.00000 -0.00026 0.00019 -0.00007 0.15577 D20 -0.00434 -0.00000 -0.00001 -0.00004 -0.00005 -0.00439 D21 3.12706 0.00000 -0.00003 0.00003 0.00000 3.12707 D22 0.00087 0.00000 0.00000 0.00003 0.00003 0.00090 D23 -3.12780 0.00000 -0.00003 0.00003 -0.00000 -3.12780 D24 -0.00190 -0.00000 0.00001 -0.00007 -0.00005 -0.00196 D25 3.13264 -0.00000 0.00002 -0.00004 -0.00002 3.13262 D26 0.01755 0.00000 -0.00004 0.00009 0.00005 0.01760 D27 -3.13315 -0.00000 0.00007 -0.00005 0.00002 -3.13313 D28 -0.00966 -0.00000 0.00002 -0.00001 0.00001 -0.00966 D29 3.13913 -0.00000 0.00001 -0.00003 -0.00003 3.13911 D30 -0.93741 -0.00000 0.00004 -0.00007 -0.00004 -0.93745 D31 1.22052 0.00000 0.00002 -0.00004 -0.00002 1.22050 D32 -3.01254 0.00000 0.00002 -0.00006 -0.00003 -3.01257 D33 -3.00811 -0.00000 0.00003 -0.00009 -0.00006 -3.00817 D34 -0.85018 -0.00000 0.00002 -0.00006 -0.00005 -0.85023 D35 1.19994 -0.00000 0.00002 -0.00008 -0.00006 1.19988 D36 1.16807 -0.00000 0.00004 -0.00006 -0.00002 1.16804 D37 -2.95719 0.00000 0.00003 -0.00003 -0.00001 -2.95720 D38 -0.90706 0.00000 0.00003 -0.00005 -0.00002 -0.90708 D39 1.23589 -0.00000 -0.00003 -0.00003 -0.00005 1.23583 D40 -0.84524 -0.00000 -0.00002 -0.00003 -0.00005 -0.84529 D41 -2.95554 -0.00000 0.00000 -0.00006 -0.00006 -2.95560 D42 -2.99009 0.00000 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-0.00000 0.00001 -0.00004 -0.00003 -3.12181 D61 1.06278 0.00000 0.00001 -0.00003 -0.00002 1.06276 D62 -1.02936 -0.00000 0.00001 -0.00005 -0.00004 -1.02940 D63 1.87812 0.00000 0.00018 0.00020 0.00038 1.87850 D64 -1.25253 0.00000 0.00020 0.00013 0.00033 -1.25219 D65 -2.23858 0.00000 0.00017 0.00023 0.00040 -2.23819 D66 0.91395 0.00000 0.00019 0.00016 0.00035 0.91430 D67 -0.15640 0.00000 0.00020 0.00021 0.00041 -0.15599 D68 2.99614 0.00000 0.00022 0.00014 0.00036 2.99649 D69 -0.00756 -0.00000 0.00003 -0.00001 0.00002 -0.00754 D70 3.12602 0.00000 0.00002 0.00000 0.00003 3.12605 D71 -3.13803 -0.00000 0.00002 -0.00003 -0.00001 -3.13804 D72 -0.00445 -0.00000 0.00001 -0.00001 -0.00000 -0.00445 D73 -3.12822 -0.00000 -0.00003 0.00000 -0.00003 -3.12825 D74 0.01993 -0.00000 -0.00003 -0.00001 -0.00004 0.01989 D75 0.00249 0.00000 -0.00002 0.00002 -0.00000 0.00249 D76 -3.13254 -0.00000 -0.00002 0.00000 -0.00001 -3.13255 D77 3.13665 0.00000 -0.00001 0.00001 0.00001 3.13665 D78 -0.00260 0.00000 -0.00000 0.00001 0.00001 -0.00259 D79 0.00291 0.00000 0.00000 -0.00000 0.00000 0.00291 D80 -3.13634 -0.00000 0.00001 -0.00000 0.00000 -3.13633 D81 0.00082 0.00000 0.00001 -0.00001 0.00000 0.00082 D82 -3.14082 -0.00000 0.00001 -0.00001 -0.00000 -3.14082 D83 3.13572 0.00000 0.00001 0.00000 0.00002 3.13574 D84 -0.00591 0.00000 0.00001 0.00000 0.00001 -0.00590 D85 0.00300 -0.00000 0.00000 -0.00000 0.00000 0.00300 D86 -3.12632 -0.00000 -0.00006 0.00001 -0.00005 -3.12637 D87 3.13053 -0.00000 0.00004 -0.00000 0.00003 3.13056 D88 0.00121 0.00000 -0.00003 0.00001 -0.00002 0.00119 D89 -2.96646 -0.00000 -0.00050 -0.00007 -0.00057 -2.96703 D90 0.17710 -0.00000 -0.00049 -0.00006 -0.00054 0.17656 D91 0.18972 -0.00000 -0.00054 -0.00006 -0.00060 0.18912 D92 -2.94990 -0.00000 -0.00052 -0.00005 -0.00058 -2.95048 D93 -3.14080 -0.00000 0.00000 -0.00001 -0.00001 -3.14080 D94 0.00072 0.00000 -0.00001 0.00001 0.00000 0.00072 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00001 -0.00157 D96 3.13995 0.00000 -0.00001 0.00001 -0.00000 3.13995 D97 3.13901 0.00000 -0.00001 0.00001 0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00001 -0.00000 -0.00251 D99 -0.00254 0.00000 -0.00000 0.00001 0.00001 -0.00253 D100 3.13913 0.00000 0.00001 -0.00000 0.00000 3.13913 D101 -3.13175 0.00000 -0.00002 0.00000 -0.00002 -3.13176 D102 0.02246 -0.00000 -0.00005 0.00000 -0.00005 0.02241 D103 0.00788 -0.00000 -0.00003 -0.00001 -0.00004 0.00784 D104 -3.12110 -0.00000 -0.00007 -0.00001 -0.00008 -3.12117 D105 3.13349 -0.00000 0.00001 -0.00000 0.00001 3.13350 D106 -0.00447 -0.00000 0.00002 -0.00000 0.00001 -0.00446 D107 -0.00618 0.00000 0.00003 0.00000 0.00003 -0.00615 D108 3.13904 0.00000 0.00003 0.00001 0.00003 3.13908 D109 -0.00431 0.00000 0.00001 0.00001 0.00002 -0.00428 D110 -3.13960 -0.00000 -0.00000 -0.00001 -0.00001 -3.13961 D111 3.12484 0.00000 0.00005 0.00002 0.00006 3.12491 D112 -0.01045 -0.00000 0.00003 -0.00000 0.00003 -0.01042 D113 0.00095 -0.00000 -0.00000 -0.00001 -0.00001 0.00093 D114 -3.13838 0.00000 -0.00001 0.00001 -0.00001 -3.13838 D115 3.13885 -0.00000 -0.00000 -0.00001 -0.00001 3.13884 D116 -0.00047 0.00000 -0.00001 0.00001 -0.00001 -0.00048 D117 -0.00106 -0.00000 0.00002 -0.00002 -0.00000 -0.00106 D118 -3.13987 -0.00000 0.00001 -0.00003 -0.00002 -3.13989 D119 3.13427 0.00000 0.00003 0.00000 0.00003 3.13430 D120 -0.00455 -0.00000 0.00002 -0.00001 0.00001 -0.00454 D121 0.00273 0.00000 -0.00002 0.00002 -0.00000 0.00273 D122 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D123 -3.14112 0.00000 -0.00001 0.00000 -0.00001 -3.14113 D124 -0.00231 0.00000 0.00000 0.00001 0.00001 -0.00230 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001944 0.000006 NO RMS Displacement 0.000335 0.000004 NO Predicted change in Energy=-1.205298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762283 -1.630772 2.627477 2 9 0 -3.562856 -1.020886 1.750567 3 9 0 -6.953327 -0.907352 -1.482166 4 8 0 -0.769986 0.276655 -1.202623 5 7 0 -2.140386 1.986284 0.764442 6 7 0 1.556722 -1.067948 0.257472 7 7 0 -1.856389 2.696906 -0.348716 8 7 0 -3.727492 3.486734 0.631800 9 7 0 8.614866 0.925199 -1.746752 10 6 0 -1.498157 -0.215754 -0.101165 11 6 0 -0.872830 -1.581903 0.305671 12 6 0 -1.383345 0.793939 1.068966 13 6 0 -2.971842 -0.418827 -0.466392 14 6 0 -0.802148 -2.535808 -0.888100 15 6 0 0.489668 -1.404851 0.914537 16 6 0 -3.934422 -0.805055 0.467107 17 6 0 -3.417748 -0.207255 -1.772126 18 6 0 2.656374 -0.963349 1.077736 19 6 0 -5.274442 -0.975929 0.157754 20 6 0 -4.752159 -0.367470 -2.134581 21 6 0 -3.262413 2.459216 1.325620 22 6 0 2.412327 -1.231813 2.402321 23 6 0 -5.660136 -0.749425 -1.156928 24 6 0 3.943631 -0.571958 0.491232 25 6 0 -2.836974 3.585150 -0.382912 26 6 0 5.140158 -0.645489 1.221385 27 6 0 3.983717 -0.109207 -0.833330 28 6 0 6.343257 -0.259933 0.652041 29 6 0 5.181392 0.277499 -1.414584 30 6 0 6.368800 0.205066 -0.671825 31 6 0 7.606673 0.601810 -1.264220 32 1 0 -1.530457 -2.008430 1.069924 33 1 0 -0.333059 1.064285 1.200507 34 1 0 -1.767615 0.383495 2.001342 35 1 0 -0.134083 -2.134936 -1.651822 36 1 0 -1.794013 -2.674841 -1.326212 37 1 0 -0.423998 -3.510657 -0.569491 38 1 0 -0.986239 1.226153 -1.277106 39 1 0 -2.686469 0.085260 -2.517421 40 1 0 -5.988634 -1.272625 0.917131 41 1 0 -5.088447 -0.201280 -3.152260 42 1 0 -3.688717 2.036368 2.224242 43 1 0 3.095611 -1.206955 3.239885 44 1 0 -2.901071 4.328654 -1.165301 45 1 0 5.137665 -1.017837 2.240778 46 1 0 3.058323 -0.055366 -1.396662 47 1 0 7.264832 -0.321171 1.221828 48 1 0 5.205151 0.637230 -2.438293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455082 0.000000 3 F 8.771724 4.686016 0.000000 4 O 4.544864 4.266739 6.301883 0.000000 5 N 4.997947 3.469716 6.048536 2.944516 0.000000 6 N 2.562192 5.333069 8.687523 3.058333 4.822236 7 N 5.868898 4.597934 6.344618 2.786941 1.350837 8 N 7.094341 4.647299 5.846611 4.734613 2.188116 9 N 9.345048 12.818556 15.677911 9.422957 11.095379 10 C 3.815410 2.887929 5.669599 1.409223 2.451674 11 C 2.840205 3.104626 6.373682 2.395780 3.814332 12 C 3.593313 2.916923 6.358252 2.409130 1.444830 13 C 4.998452 2.372062 4.137956 2.423614 2.826806 14 C 3.952951 4.108413 6.390758 2.830178 4.997108 15 C 1.749149 4.155638 7.835169 2.982709 4.294125 16 C 5.235269 1.353482 3.594985 3.737880 3.331448 17 C 6.233423 3.618345 3.615872 2.751208 3.588516 18 C 2.536677 6.255784 9.944979 4.298557 5.639805 19 C 6.555181 2.338504 2.347913 4.869263 4.354892 20 C 7.394741 4.115309 2.358444 4.140187 4.556957 21 C 5.883962 3.518800 5.730645 4.167466 1.340720 22 C 1.712457 6.014323 10.144456 5.039663 5.810851 23 C 7.506394 3.595247 1.342783 4.996848 4.854318 24 C 3.975627 7.624619 11.079282 5.080106 6.605643 25 C 7.015906 5.127788 6.191551 3.986290 2.087590 26 C 4.702517 8.727165 12.394763 6.454143 7.755085 27 C 4.966889 8.028602 10.985307 4.783613 6.666978 28 C 6.076909 9.995844 13.482327 7.370613 8.776692 29 C 6.285562 9.389667 12.192615 5.955151 7.827933 30 C 6.759344 10.296054 13.393028 7.158850 8.811462 31 C 8.183850 11.682485 14.639627 8.383193 10.051736 32 H 2.797365 2.359907 6.093690 3.311254 4.052539 33 H 3.240270 3.883567 7.410265 2.566378 2.075250 34 H 3.293888 2.293047 6.379086 3.357390 2.058595 35 H 4.401142 4.957201 6.930933 2.534152 5.181509 36 H 4.822488 3.915475 5.455902 3.126537 5.120244 37 H 3.893820 4.629693 7.088181 3.855424 5.911152 38 H 5.144426 4.566721 6.340350 0.976657 2.465314 39 H 6.427179 4.495256 4.501456 2.332002 3.831804 40 H 6.973409 2.577283 2.611644 5.841910 5.045078 41 H 8.347445 5.199701 2.601063 4.762207 5.368152 42 H 5.781169 3.096289 5.749837 4.833113 2.128580 43 H 2.449302 6.825530 11.107145 6.072875 6.613641 44 H 7.957392 6.128444 6.628495 4.578385 3.128778 45 H 4.434997 8.714321 12.651665 6.959387 8.010889 46 H 4.893608 7.394409 10.048200 3.847575 5.988762 47 H 6.780417 10.863148 14.484863 8.413897 9.694930 48 H 7.109496 9.857679 12.293433 6.112214 8.126154 6 7 8 9 10 6 N 0.000000 7 N 5.117706 0.000000 8 N 6.986285 2.255276 0.000000 9 N 7.603088 10.711705 12.827813 0.000000 10 C 3.191729 2.945030 4.383560 10.309362 0.000000 11 C 2.483786 4.438898 5.826366 10.025685 1.556570 12 C 3.573393 2.419685 3.596844 10.387960 1.549797 13 C 4.631763 3.311477 4.126796 11.734459 1.531789 14 C 3.005198 5.365040 6.865767 10.069558 2.546830 15 C 1.297629 4.891237 6.464672 8.861739 2.529239 16 C 5.501429 4.153014 4.299931 12.859999 2.570135 17 C 5.441085 3.591391 4.418185 12.085814 2.544998 18 C 1.375867 5.983081 7.794604 6.859152 4.382788 19 C 6.832511 5.042750 4.746909 14.147590 3.860730 20 C 6.783404 4.578778 4.853628 13.434983 3.840095 21 C 6.066785 2.199273 1.324190 12.363754 3.507674 22 C 2.315014 6.420667 7.943350 7.767817 4.753073 23 C 7.361047 5.196047 4.987956 14.384990 4.326836 24 C 2.449079 6.710530 8.679798 5.391705 5.485515 25 C 6.431639 1.323516 1.353643 11.835541 4.039640 26 C 3.734785 7.911289 9.800924 4.832234 6.782406 27 C 2.828310 6.497381 8.633664 4.832377 5.531578 28 C 4.870267 8.773745 10.745135 3.509836 7.877629 29 C 4.212391 7.517976 9.687884 3.509785 6.825301 30 C 5.063621 8.600430 10.695977 2.592078 7.898845 31 C 6.457983 9.735353 11.848248 1.163559 9.215152 32 H 3.327951 4.925339 5.934286 10.930115 2.141537 33 H 3.001167 2.717733 4.208784 9.421838 2.165711 34 H 4.024796 3.298867 3.917507 11.051586 2.202781 35 H 2.764541 5.292553 7.052000 9.269172 2.819307 36 H 4.039502 5.460317 6.748123 11.021882 2.763219 37 H 3.251760 6.374505 7.830687 10.137249 3.497074 38 H 3.752929 1.944784 4.033438 9.617294 1.929765 39 H 5.199479 3.494712 4.750932 11.358679 2.709425 40 H 7.576902 5.868134 5.276900 15.006296 4.724224 41 H 7.519019 5.167741 5.456442 13.821186 4.711642 42 H 6.404654 3.227050 2.154284 12.976195 3.908725 43 H 3.358912 7.255376 8.682601 7.737881 5.766090 44 H 7.142795 2.102564 2.149738 12.022412 4.873623 45 H 4.093797 8.331962 10.073281 5.636196 7.082526 46 H 2.452812 5.729535 7.918865 5.653250 4.739783 47 H 5.836967 9.735094 11.648153 3.491202 8.862923 48 H 4.846217 7.646825 9.865965 3.491033 7.150111 11 12 13 14 15 11 C 0.000000 12 C 2.547130 0.000000 13 C 2.520848 2.520208 0.000000 14 C 1.529712 3.905779 3.060558 0.000000 15 C 1.502819 2.892525 3.855030 2.489449 0.000000 16 C 3.162736 3.070344 1.395403 3.826647 4.486928 17 C 3.561391 3.634968 1.395900 3.611789 4.890838 18 C 3.665239 4.405391 5.861540 4.277677 2.217245 19 C 4.445590 4.370741 2.449875 4.850613 5.829379 20 C 4.741189 4.791711 2.440292 4.675253 6.152238 21 C 4.804273 2.523869 3.402774 5.991971 5.401677 22 C 3.912897 4.504290 6.154651 4.781226 2.437224 23 C 5.074496 5.062363 2.795185 5.182998 6.522318 24 C 4.924705 5.529568 6.983141 5.318053 3.578094 25 C 5.570498 3.465811 4.007118 6.470074 6.135962 26 C 6.153977 6.682161 8.288819 6.582875 4.722059 27 C 5.201173 5.765393 6.972109 5.366181 4.116080 28 C 7.344351 7.809280 9.383348 7.655617 5.970280 29 C 6.562793 7.037791 8.237667 6.632846 5.501580 30 C 7.522630 7.966987 9.363709 7.679953 6.298617 31 C 8.895793 9.289838 10.657542 8.983006 7.708789 32 H 1.094753 2.806228 2.639071 2.154628 2.114086 33 H 2.845065 1.092470 3.455625 4.188436 2.618261 34 H 2.745675 1.088785 2.860699 4.219400 3.078092 35 H 2.164109 4.188275 3.521811 1.091000 2.740125 36 H 2.169362 4.235323 2.686293 1.093191 3.442242 37 H 2.165052 4.704724 4.007686 1.093087 2.733413 38 H 3.225402 2.418379 2.702931 3.786497 3.728777 39 H 3.746807 3.881047 2.131258 3.615985 4.907811 40 H 5.161491 5.049993 3.426972 5.635080 6.479652 41 H 5.624485 5.704121 3.426548 5.380408 7.007338 42 H 4.970113 2.862348 3.712331 6.238890 5.569220 43 H 4.949618 5.364467 7.153434 5.830835 3.498191 44 H 6.419673 4.448556 4.799173 7.183534 6.978246 45 H 6.339469 6.868715 8.570396 6.882987 4.848977 46 H 4.547770 5.150636 6.112315 4.616759 3.709547 47 H 8.285550 8.721112 10.375409 8.627432 6.868161 48 H 7.028210 7.465501 8.477433 6.968423 6.135743 16 17 18 19 20 16 C 0.000000 17 C 2.374549 0.000000 18 C 6.620915 6.751915 0.000000 19 C 1.385840 2.786146 7.984007 0.000000 20 C 2.762056 1.392011 8.096939 2.428539 0.000000 21 C 3.441527 4.090260 6.841596 4.148782 4.709829 22 C 6.648939 7.243307 1.373374 8.011865 8.524109 23 C 2.370374 2.387618 8.614164 1.388687 1.387846 24 C 7.881538 7.710104 1.467721 9.232945 9.085895 25 C 4.604436 4.080386 7.280056 5.199714 4.728582 26 C 9.107272 9.076944 2.508157 10.473987 10.449773 27 C 8.054332 7.461410 2.478623 9.351308 8.836033 28 C 10.293787 10.057663 3.777449 11.650232 11.440502 29 C 9.370739 8.620211 3.758601 10.647431 9.980472 30 C 10.415080 9.856835 4.267114 11.732350 11.231349 31 C 11.754728 11.065731 5.695607 13.055052 12.427299 32 H 2.755094 3.857895 4.315300 3.989428 4.831249 33 H 4.123363 4.468631 3.614289 5.446749 5.718494 34 H 2.908880 4.160648 4.715794 4.188638 5.155320 35 H 4.549837 3.809578 4.075507 5.571459 4.968261 36 H 3.360572 2.987363 5.339861 4.147511 3.837714 37 H 4.551691 4.617503 4.323289 5.520918 5.573339 38 H 3.982445 2.865648 4.858789 5.029580 4.178164 39 H 3.355212 1.084342 6.524623 3.870437 2.149094 40 H 2.154282 3.869958 8.652030 1.083860 3.414839 41 H 3.846574 2.167035 8.857532 3.404536 1.084610 42 H 3.349863 4.591103 7.111467 3.982315 5.090058 43 H 7.567772 8.279100 2.219720 8.922482 9.548671 44 H 5.485211 4.605395 7.995106 5.960031 5.140001 45 H 9.246294 9.484490 2.740883 10.618509 10.833992 46 H 7.275585 6.488724 2.666204 8.526348 7.851469 47 H 11.235081 11.094785 4.655216 12.601363 12.477007 48 H 9.698109 8.689725 4.628237 10.916209 10.012477 21 22 23 24 25 21 C 0.000000 22 C 6.854608 0.000000 23 C 4.712483 8.835474 0.000000 24 C 7.862016 2.536249 9.745782 0.000000 25 C 2.089930 7.649563 5.230477 8.001393 0.000000 26 C 8.958418 3.029760 11.059545 1.403641 9.170971 27 C 7.985253 3.768149 9.670496 1.403642 7.770005 28 C 10.005817 4.411377 12.148803 2.425165 10.006620 29 C 9.141468 4.951213 10.893102 2.426059 8.734935 30 C 10.091147 5.212358 12.076493 2.799627 9.810949 31 C 11.326705 6.617169 13.335875 4.228146 10.897099 32 H 4.798428 4.233670 4.857799 5.688935 5.925020 33 H 3.246937 3.775390 6.101212 4.633621 3.889931 34 H 2.645683 4.499101 5.139057 5.984284 4.132650 35 H 6.305382 4.871951 5.718550 4.864497 6.452530 36 H 5.962126 5.803239 4.322359 6.375404 6.416002 37 H 6.876585 4.697823 5.948665 5.370034 7.497182 38 H 3.670912 5.579429 5.075693 5.537494 3.128845 39 H 4.553717 7.206681 3.374957 7.310414 4.102196 40 H 4.639588 8.531331 2.164110 9.966054 5.934733 41 H 5.519425 9.390259 2.146774 9.746326 5.203410 42 H 1.080767 6.923544 4.804107 8.249814 3.149833 43 H 7.584832 1.081207 9.808384 2.945752 8.443014 44 H 3.135292 8.478143 5.779221 8.579630 1.081221 45 H 9.137216 2.738494 11.322940 2.164587 9.574242 46 H 7.327048 4.029095 8.749326 2.148204 7.002540 47 H 10.888719 5.076380 13.149018 3.409844 10.949019 48 H 9.443850 5.892769 11.028108 3.411112 8.808553 26 27 28 29 30 26 C 0.000000 27 C 2.418018 0.000000 28 C 1.385732 2.792217 0.000000 29 C 2.793196 1.386298 2.430988 0.000000 30 C 2.411898 2.411115 1.403388 1.402454 0.000000 31 C 3.717214 3.717125 2.451709 2.451484 1.428519 32 H 6.810115 6.134782 8.076339 7.513134 8.386389 33 H 5.734097 4.914075 6.828438 6.153609 7.011334 34 H 7.027408 6.430858 8.247476 7.743932 8.566149 35 H 6.188004 4.661522 7.125964 5.842123 6.980222 36 H 7.661021 6.340944 8.715528 7.574985 8.680645 37 H 6.509705 5.573816 7.606254 6.817969 7.743331 38 H 6.875918 5.165325 7.723443 6.241676 7.450207 39 H 8.704525 6.882250 9.576043 7.947103 9.242212 40 H 11.150601 10.191440 12.376242 11.515610 12.546495 41 H 11.133304 9.364298 12.048237 10.426808 11.729714 42 H 9.281547 8.533375 10.410828 9.747488 10.625184 43 H 2.927415 4.311017 4.259225 5.312078 5.292357 44 H 9.751910 8.197873 10.479288 9.044347 10.157658 45 H 1.085270 3.406956 2.133532 3.878335 3.390345 46 H 3.396536 1.084710 3.876832 2.149080 3.398893 47 H 2.149284 3.877412 1.085222 3.413180 2.160028 48 H 3.878509 2.150575 3.413261 1.085334 2.158994 31 32 33 34 35 31 C 0.000000 32 H 9.785128 0.000000 33 H 8.326350 3.300362 0.000000 34 H 9.929190 2.577807 1.778416 0.000000 35 H 8.219448 3.061661 4.290732 4.728269 0.000000 36 H 9.955560 2.501007 4.743391 4.519595 1.775636 37 H 9.049128 2.483671 4.906246 4.855812 1.774288 38 H 8.615573 4.033268 2.567374 3.474024 3.487621 39 H 10.382009 4.311490 4.507772 4.620872 3.491877 40 H 13.896193 4.521073 6.125927 4.662108 6.451269 41 H 12.859849 5.809640 6.569775 6.158694 5.525944 42 H 11.908533 4.727676 3.640525 2.544073 6.712605 43 H 6.626332 5.172194 4.590574 5.264454 5.934717 44 H 11.149522 6.858094 4.779941 5.184268 7.047760 45 H 4.583041 6.842224 5.945269 7.050103 6.647675 46 H 4.597489 5.563759 4.415923 5.918505 3.818531 47 H 2.673796 8.956954 7.723205 9.093365 8.141963 48 H 2.673389 8.042109 6.640407 8.270079 6.067196 36 37 38 39 40 36 H 0.000000 37 H 1.774304 0.000000 38 H 3.984051 4.822260 0.000000 39 H 3.135859 4.673737 2.393909 0.000000 40 H 4.959198 6.179321 6.006873 4.954219 0.000000 41 H 4.506246 6.275328 4.730949 2.500924 4.303261 42 H 6.196057 7.016610 4.496585 5.224432 4.236459 43 H 6.849259 5.675036 6.556273 8.261285 9.376727 44 H 7.092278 8.242917 3.647547 4.458775 6.726358 45 H 7.969771 6.711473 7.410344 9.223576 11.207654 46 H 5.514687 4.974918 4.244415 5.854785 9.417154 47 H 9.700255 8.514679 8.758941 10.638400 13.291068 48 H 7.822712 7.237728 6.326808 7.911296 11.840914 41 42 43 44 45 41 H 0.000000 42 H 5.989414 0.000000 43 H 10.433106 7.588002 0.000000 44 H 5.408597 4.167009 9.274094 0.000000 45 H 11.589866 9.339886 2.281221 10.237560 0.000000 46 H 8.335063 7.937811 4.777563 7.401860 4.298952 47 H 13.105362 11.249136 4.715885 11.430873 2.459358 48 H 10.352343 10.138921 6.331894 8.997664 4.963618 46 47 48 46 H 0.000000 47 H 4.962042 0.000000 48 H 2.484664 4.307819 0.000000 Symmetry turned off 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 0.0627895 0.0601797 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0615950803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0073422258 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000024 -0.000026 -0.000008 Rot= 1.000000 -0.000019 -0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3325. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3162 623. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298542 A.U. after 6 cycles NFock= 6 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 -0.000003947 0.000002839 -0.000014088 2 9 -0.000002208 -0.000001276 -0.000003829 3 9 -0.000009386 -0.000000376 0.000001316 4 8 0.000004156 0.000003078 -0.000009479 5 7 0.000003464 0.000001498 0.000012553 6 7 0.000008242 0.000004997 0.000002177 7 7 0.000006486 0.000007530 0.000001059 8 7 0.000004689 -0.000001722 -0.000002652 9 7 -0.000007862 0.000001277 0.000000181 10 6 -0.000009475 -0.000014653 0.000018305 11 6 -0.000000820 0.000013147 -0.000014694 12 6 0.000001049 -0.000003696 -0.000000963 13 6 0.000003572 0.000006053 -0.000018133 14 6 -0.000001495 -0.000004575 0.000000492 15 6 0.000002865 -0.000009675 0.000020991 16 6 -0.000001488 -0.000003951 0.000018084 17 6 0.000005569 0.000001404 0.000006445 18 6 -0.000010958 0.000000934 -0.000008305 19 6 -0.000002045 -0.000000113 0.000000683 20 6 -0.000012461 -0.000001188 0.000003690 21 6 0.000004940 -0.000010833 0.000002140 22 6 0.000005916 -0.000008015 0.000002435 23 6 0.000017480 0.000004458 -0.000000395 24 6 0.000002318 0.000000305 -0.000003469 25 6 -0.000011640 0.000000827 0.000003653 26 6 0.000006378 0.000002462 -0.000005216 27 6 -0.000001954 -0.000000088 -0.000006308 28 6 -0.000008491 -0.000003185 -0.000000142 29 6 0.000001416 -0.000000904 0.000003737 30 6 0.000000077 0.000003766 -0.000005232 31 6 0.000007393 -0.000000517 -0.000008731 32 1 0.000000441 -0.000001395 0.000002482 33 1 -0.000001155 -0.000000206 -0.000001310 34 1 -0.000001265 -0.000002833 0.000000636 35 1 0.000000177 0.000003111 -0.000000810 36 1 -0.000000566 0.000000572 -0.000000614 37 1 -0.000000227 0.000001219 -0.000003124 38 1 -0.000002695 0.000001600 0.000001473 39 1 0.000000102 0.000001480 0.000002345 40 1 0.000001477 -0.000000902 0.000003244 41 1 -0.000000882 0.000002363 0.000002299 42 1 -0.000000135 0.000004375 0.000005758 43 1 0.000002619 -0.000002133 -0.000002814 44 1 -0.000000853 0.000001552 0.000004084 45 1 0.000001296 -0.000001607 -0.000001765 46 1 0.000000266 0.000001266 -0.000001979 47 1 0.000001987 -0.000000692 -0.000002255 48 1 -0.000002371 0.000002423 -0.000003953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020991 RMS 0.000005923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011836 RMS 0.000002538 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.21D-08 DEPred=-1.21D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.59D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00297 0.00372 0.00636 0.00667 Eigenvalues --- 0.01014 0.01026 0.01332 0.01516 0.01731 Eigenvalues --- 0.01766 0.01814 0.01885 0.02017 0.02049 Eigenvalues --- 0.02059 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02194 0.02197 0.02201 Eigenvalues --- 0.02222 0.02228 0.02243 0.02250 0.02262 Eigenvalues --- 0.02423 0.02502 0.02572 0.02603 0.02743 Eigenvalues --- 0.03969 0.04240 0.04945 0.05193 0.05576 Eigenvalues --- 0.05640 0.05683 0.05909 0.06480 0.06683 Eigenvalues --- 0.07008 0.07860 0.08578 0.09219 0.12737 Eigenvalues --- 0.14716 0.15915 0.15959 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16013 0.16069 0.16220 0.16393 0.16911 Eigenvalues --- 0.17376 0.19102 0.20375 0.22009 0.22375 Eigenvalues --- 0.22727 0.23305 0.23534 0.24018 0.24110 Eigenvalues --- 0.24573 0.24691 0.24889 0.24905 0.25004 Eigenvalues --- 0.25152 0.25385 0.25860 0.25936 0.27294 Eigenvalues --- 0.27476 0.29017 0.29352 0.30142 0.31629 Eigenvalues --- 0.32442 0.33158 0.33656 0.34249 0.34452 Eigenvalues --- 0.34469 0.34556 0.34621 0.34822 0.35318 Eigenvalues --- 0.35343 0.35360 0.35421 0.35460 0.35504 Eigenvalues --- 0.35573 0.35886 0.35904 0.36137 0.36255 Eigenvalues --- 0.36830 0.41111 0.41549 0.41616 0.42322 Eigenvalues --- 0.42854 0.43077 0.44875 0.45368 0.46203 Eigenvalues --- 0.46524 0.47073 0.47375 0.47543 0.47873 Eigenvalues --- 0.48061 0.49102 0.49331 0.51809 0.52372 Eigenvalues --- 0.53259 0.54753 0.55294 0.56380 0.61000 Eigenvalues --- 0.63055 0.65129 1.26071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.68038597D-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: 1.80332 -0.80332 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00032679 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30541 -0.00001 0.00001 -0.00003 -0.00002 3.30539 R2 3.23608 0.00000 -0.00001 0.00001 -0.00000 3.23607 R3 2.55771 -0.00001 0.00000 -0.00001 -0.00001 2.55770 R4 2.53749 0.00001 0.00001 0.00001 0.00002 2.53752 R5 2.66304 0.00001 0.00001 0.00002 0.00003 2.66307 R6 1.84561 0.00000 0.00000 -0.00000 0.00000 1.84561 R7 2.55271 0.00001 -0.00001 0.00001 0.00001 2.55272 R8 2.73033 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00001 -0.00000 -0.00002 2.53358 R10 2.45216 0.00000 -0.00001 0.00001 -0.00000 2.45216 R11 2.60001 -0.00001 0.00001 -0.00002 -0.00001 2.60000 R12 2.50108 0.00000 -0.00000 0.00001 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00001 0.00001 2.50237 R14 2.55801 -0.00001 0.00000 -0.00001 -0.00001 2.55801 R15 2.19881 -0.00001 -0.00000 -0.00000 -0.00001 2.19880 R16 2.94149 -0.00001 0.00000 -0.00002 -0.00002 2.94147 R17 2.92869 -0.00000 -0.00002 -0.00000 -0.00002 2.92868 R18 2.89466 -0.00000 -0.00002 -0.00001 -0.00003 2.89464 R19 2.89074 0.00000 -0.00000 -0.00000 -0.00001 2.89073 R20 2.83992 0.00000 -0.00000 0.00001 0.00001 2.83993 R21 2.06878 0.00000 0.00001 0.00000 0.00001 2.06879 R22 2.06447 -0.00000 0.00000 -0.00001 -0.00000 2.06447 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63693 0.00001 -0.00002 0.00002 0.00000 2.63693 R25 2.63787 -0.00001 0.00000 -0.00001 -0.00001 2.63786 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00001 -0.00000 0.00000 2.06584 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06564 R29 2.61886 -0.00000 0.00001 -0.00000 0.00001 2.61887 R30 2.63052 0.00000 -0.00000 0.00001 0.00001 2.63053 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59530 0.00000 0.00000 0.00001 0.00001 2.59531 R33 2.77359 0.00000 -0.00001 0.00001 -0.00000 2.77359 R34 2.62424 0.00000 -0.00001 0.00000 -0.00001 2.62423 R35 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62265 -0.00001 0.00000 -0.00001 -0.00001 2.62264 R37 2.04962 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 -0.00001 0.00000 -0.00001 2.65249 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61865 -0.00001 -0.00000 -0.00001 -0.00001 2.61865 R44 2.05086 0.00000 0.00000 -0.00000 0.00000 2.05087 R45 2.61972 -0.00000 0.00001 -0.00000 0.00000 2.61973 R46 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04981 R47 2.65202 0.00000 -0.00001 0.00000 -0.00000 2.65202 R48 2.05077 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65025 -0.00000 -0.00001 -0.00000 -0.00001 2.65025 R50 2.05098 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00001 -0.00000 0.00001 2.69952 A1 1.56212 0.00000 -0.00000 0.00000 0.00000 1.56212 A2 1.85970 -0.00000 0.00002 -0.00002 -0.00000 1.85970 A3 2.09169 0.00000 -0.00002 0.00001 -0.00001 2.09168 A4 1.91272 -0.00000 0.00001 -0.00001 -0.00000 1.91272 A5 2.26709 -0.00000 0.00001 -0.00001 0.00000 2.26710 A6 1.95528 0.00000 0.00001 -0.00000 0.00001 1.95529 A7 1.79115 -0.00000 -0.00001 0.00001 0.00000 1.79116 A8 1.79069 0.00000 -0.00001 0.00001 0.00000 1.79069 A9 1.87903 0.00000 0.00003 -0.00001 0.00002 1.87905 A10 1.90097 0.00000 0.00002 -0.00001 0.00001 1.90097 A11 1.93594 -0.00000 0.00000 -0.00004 -0.00004 1.93590 A12 1.92272 -0.00000 -0.00003 0.00002 -0.00001 1.92270 A13 1.90971 0.00000 -0.00001 0.00003 0.00002 1.90972 A14 1.91523 0.00000 -0.00000 0.00001 0.00001 1.91524 A15 1.94109 -0.00000 0.00000 0.00000 0.00000 1.94110 A16 1.94627 0.00000 0.00001 0.00002 0.00003 1.94630 A17 1.85781 -0.00000 -0.00002 0.00001 -0.00001 1.85779 A18 1.92597 -0.00000 0.00000 -0.00001 -0.00000 1.92596 A19 1.90667 0.00000 0.00001 -0.00000 0.00000 1.90667 A20 1.88355 -0.00000 -0.00000 -0.00002 -0.00002 1.88353 A21 1.91739 0.00000 0.00000 -0.00001 -0.00001 1.91738 A22 1.90169 -0.00000 -0.00000 -0.00001 -0.00001 1.90169 A23 1.88248 0.00000 -0.00000 0.00001 0.00001 1.88249 A24 1.90007 -0.00000 -0.00000 0.00000 -0.00000 1.90007 A25 1.95499 -0.00000 -0.00000 -0.00000 -0.00000 1.95499 A26 1.90655 0.00000 0.00000 0.00002 0.00002 1.90657 A27 2.14224 -0.00000 -0.00001 0.00000 -0.00001 2.14222 A28 2.10628 -0.00000 0.00001 -0.00001 -0.00000 2.10628 A29 2.03461 0.00000 0.00000 0.00001 0.00001 2.03463 A30 1.92352 -0.00000 -0.00001 -0.00001 -0.00002 1.92350 A31 1.92851 0.00000 0.00001 -0.00000 0.00001 1.92853 A32 1.92266 0.00000 0.00002 0.00000 0.00002 1.92268 A33 1.89840 0.00000 -0.00001 0.00000 -0.00000 1.89839 A34 1.89641 0.00000 -0.00001 0.00000 -0.00000 1.89641 A35 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A36 1.98368 0.00000 -0.00000 0.00001 0.00000 1.98368 A37 2.12099 0.00001 -0.00002 0.00001 -0.00000 2.12098 A38 2.17848 -0.00001 0.00002 -0.00002 0.00000 2.17848 A39 2.08189 0.00000 -0.00001 0.00002 0.00001 2.08190 A40 2.04594 0.00000 0.00001 -0.00000 0.00000 2.04594 A41 2.15533 -0.00000 0.00000 -0.00001 -0.00001 2.15532 A42 2.13216 -0.00000 -0.00001 -0.00000 -0.00001 2.13215 A43 2.05826 -0.00000 0.00001 -0.00000 0.00000 2.05826 A44 2.09275 0.00000 -0.00000 0.00000 0.00000 2.09275 A45 2.00217 0.00000 -0.00001 0.00000 -0.00001 2.00216 A46 2.07489 -0.00000 -0.00001 -0.00000 -0.00002 2.07487 A47 2.20605 0.00000 0.00002 0.00000 0.00003 2.20608 A48 2.04854 -0.00000 -0.00001 0.00000 -0.00001 2.04853 A49 2.11123 -0.00000 -0.00001 -0.00001 -0.00002 2.11121 A50 2.12342 0.00000 0.00002 0.00000 0.00002 2.12344 A51 2.06623 -0.00000 0.00000 -0.00001 -0.00001 2.06623 A52 2.12222 0.00000 -0.00000 -0.00000 -0.00000 2.12222 A53 2.09473 0.00000 0.00000 0.00001 0.00001 2.09474 A54 1.92659 -0.00000 0.00000 -0.00000 0.00000 1.92659 A55 2.14137 0.00001 -0.00000 0.00002 0.00002 2.14139 A56 2.21519 -0.00000 -0.00000 -0.00002 -0.00002 2.21516 A57 1.92152 -0.00000 0.00001 -0.00001 -0.00000 1.92152 A58 2.10881 0.00000 -0.00001 0.00001 -0.00001 2.10881 A59 2.25279 0.00000 0.00000 0.00000 0.00001 2.25280 A60 2.06872 -0.00000 0.00000 -0.00001 -0.00001 2.06872 A61 2.08497 -0.00000 -0.00001 -0.00000 -0.00001 2.08496 A62 2.12949 0.00000 0.00000 0.00001 0.00002 2.12951 A63 2.12445 -0.00000 0.00001 -0.00000 0.00001 2.12446 A64 2.08294 0.00000 0.00001 0.00000 0.00001 2.08295 A65 2.07579 -0.00000 -0.00002 0.00000 -0.00002 2.07578 A66 2.00341 -0.00000 0.00001 -0.00001 -0.00000 2.00341 A67 2.12248 0.00000 0.00001 0.00000 0.00001 2.12249 A68 2.15727 0.00000 -0.00002 0.00001 -0.00001 2.15726 A69 2.10807 0.00000 0.00001 0.00000 0.00001 2.10808 A70 2.09974 -0.00000 0.00001 0.00000 0.00001 2.09975 A71 2.07530 -0.00000 -0.00001 -0.00000 -0.00002 2.07529 A72 2.10866 -0.00000 0.00001 -0.00000 0.00001 2.10866 A73 2.07382 0.00000 0.00000 0.00001 0.00001 2.07383 A74 2.10070 -0.00000 -0.00001 -0.00000 -0.00001 2.10069 A75 2.08929 0.00000 0.00001 -0.00000 0.00001 2.08930 A76 2.10118 -0.00000 -0.00001 -0.00000 -0.00001 2.10117 A77 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08863 0.00000 0.00000 0.00001 0.00001 2.08864 A79 2.10232 -0.00000 -0.00000 -0.00001 -0.00001 2.10231 A80 2.09223 0.00000 -0.00000 0.00000 0.00000 2.09224 A81 2.09590 -0.00000 -0.00001 -0.00000 -0.00002 2.09589 A82 2.09323 0.00000 0.00001 0.00001 0.00001 2.09324 A83 2.09405 -0.00000 0.00001 -0.00000 0.00000 2.09405 A84 3.14168 0.00000 -0.00004 0.00001 -0.00002 3.14166 A85 3.14135 -0.00000 0.00027 -0.00037 -0.00009 3.14126 D1 0.00518 -0.00000 0.00003 -0.00012 -0.00009 0.00509 D2 -3.12665 -0.00000 -0.00001 -0.00008 -0.00008 -3.12673 D3 -0.00438 0.00000 -0.00002 0.00013 0.00011 -0.00427 D4 3.12616 0.00000 0.00002 0.00004 0.00006 3.12622 D5 -2.85340 -0.00000 0.00013 -0.00004 0.00009 -2.85331 D6 -0.76877 -0.00000 0.00012 -0.00002 0.00010 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3.13262 0.00000 -0.00002 0.00002 0.00000 3.13262 D26 0.01760 -0.00000 0.00004 -0.00003 0.00001 0.01760 D27 -3.13313 -0.00000 0.00002 -0.00001 0.00001 -3.13312 D28 -0.00966 -0.00000 0.00001 -0.00006 -0.00005 -0.00971 D29 3.13911 0.00000 -0.00002 0.00004 0.00002 3.13913 D30 -0.93745 0.00000 -0.00003 0.00010 0.00007 -0.93738 D31 1.22050 0.00000 -0.00002 0.00010 0.00009 1.22059 D32 -3.01257 0.00000 -0.00003 0.00010 0.00007 -3.01250 D33 -3.00817 0.00000 -0.00005 0.00011 0.00005 -3.00812 D34 -0.85023 0.00000 -0.00004 0.00011 0.00007 -0.85016 D35 1.19988 0.00000 -0.00005 0.00010 0.00006 1.19994 D36 1.16804 -0.00000 -0.00002 0.00006 0.00004 1.16809 D37 -2.95720 -0.00000 -0.00001 0.00007 0.00006 -2.95714 D38 -0.90708 -0.00000 -0.00002 0.00006 0.00004 -0.90704 D39 1.23583 -0.00000 -0.00004 -0.00001 -0.00006 1.23578 D40 -0.84529 -0.00000 -0.00004 0.00001 -0.00004 -0.84533 D41 -2.95560 -0.00000 -0.00005 -0.00001 -0.00006 -2.95566 D42 -2.99011 -0.00000 -0.00002 -0.00002 -0.00003 -2.99014 D43 1.21195 -0.00000 -0.00002 0.00000 -0.00001 1.21193 D44 -0.89836 -0.00000 -0.00002 -0.00001 -0.00003 -0.89839 D45 -0.88646 0.00000 -0.00006 0.00004 -0.00001 -0.88648 D46 -2.96759 0.00000 -0.00006 0.00006 0.00000 -2.96758 D47 1.20529 0.00000 -0.00006 0.00004 -0.00002 1.20527 D48 -3.05777 0.00000 -0.00003 0.00003 -0.00000 -3.05777 D49 0.07228 -0.00000 -0.00001 0.00000 -0.00000 0.07228 D50 1.15495 0.00000 -0.00006 0.00004 -0.00001 1.15493 D51 -1.99819 -0.00000 -0.00003 0.00002 -0.00002 -1.99820 D52 -0.95657 -0.00000 -0.00000 -0.00001 -0.00001 -0.95658 D53 2.17348 -0.00000 0.00002 -0.00004 -0.00002 2.17346 D54 1.11578 0.00000 -0.00001 -0.00003 -0.00004 1.11574 D55 -0.98284 0.00000 0.00001 -0.00003 -0.00002 -0.98286 D56 -3.07500 0.00000 -0.00001 -0.00003 -0.00004 -3.07504 D57 -1.05369 -0.00000 -0.00002 -0.00005 -0.00007 -1.05377 D58 3.13087 -0.00000 -0.00001 -0.00005 -0.00006 3.13081 D59 1.03872 -0.00000 -0.00003 -0.00005 -0.00008 1.03864 D60 -3.12181 0.00000 -0.00003 -0.00002 -0.00005 -3.12185 D61 1.06276 0.00000 -0.00001 -0.00002 -0.00003 1.06272 D62 -1.02940 0.00000 -0.00003 -0.00002 -0.00005 -1.02945 D63 1.87850 0.00000 0.00031 0.00001 0.00032 1.87882 D64 -1.25219 0.00000 0.00027 0.00006 0.00033 -1.25187 D65 -2.23819 0.00000 0.00032 0.00002 0.00034 -2.23785 D66 0.91430 0.00000 0.00028 0.00007 0.00035 0.91465 D67 -0.15599 0.00000 0.00033 -0.00000 0.00033 -0.15567 D68 2.99649 0.00000 0.00029 0.00005 0.00034 2.99683 D69 -0.00754 -0.00000 0.00002 -0.00002 -0.00001 -0.00755 D70 3.12605 -0.00000 0.00002 -0.00002 0.00000 3.12605 D71 -3.13804 -0.00000 -0.00000 0.00000 -0.00000 -3.13804 D72 -0.00445 -0.00000 -0.00000 0.00001 0.00001 -0.00444 D73 -3.12825 0.00000 -0.00002 0.00002 0.00000 -3.12825 D74 0.01989 0.00000 -0.00003 0.00003 -0.00000 0.01989 D75 0.00249 0.00000 -0.00000 -0.00000 -0.00000 0.00249 D76 -3.13255 0.00000 -0.00001 0.00000 -0.00001 -3.13256 D77 3.13665 0.00000 0.00000 -0.00000 0.00000 3.13666 D78 -0.00259 0.00000 0.00001 0.00000 0.00001 -0.00259 D79 0.00291 -0.00000 0.00000 -0.00001 -0.00001 0.00291 D80 -3.13633 -0.00000 0.00000 -0.00001 -0.00001 -3.13634 D81 0.00082 -0.00000 0.00000 -0.00001 -0.00000 0.00082 D82 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D83 3.13574 0.00000 0.00001 -0.00001 0.00000 3.13574 D84 -0.00590 -0.00000 0.00001 -0.00001 0.00000 -0.00590 D85 0.00300 -0.00000 0.00000 -0.00012 -0.00012 0.00289 D86 -3.12637 -0.00000 -0.00004 -0.00002 -0.00006 -3.12643 D87 3.13056 -0.00000 0.00003 -0.00007 -0.00005 3.13052 D88 0.00119 0.00000 -0.00001 0.00002 0.00001 0.00120 D89 -2.96703 -0.00000 -0.00046 -0.00006 -0.00052 -2.96755 D90 0.17656 -0.00000 -0.00044 -0.00008 -0.00052 0.17604 D91 0.18912 -0.00000 -0.00048 -0.00011 -0.00059 0.18853 D92 -2.95048 -0.00000 -0.00046 -0.00012 -0.00059 -2.95107 D93 -3.14080 0.00000 -0.00000 0.00000 -0.00000 -3.14080 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00157 0.00000 -0.00001 0.00000 -0.00000 -0.00158 D96 3.13995 0.00000 -0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13902 D98 -0.00251 0.00000 -0.00000 0.00001 0.00000 -0.00251 D99 -0.00253 0.00000 0.00001 -0.00000 0.00001 -0.00252 D100 3.13913 0.00000 0.00000 0.00000 0.00001 3.13914 D101 -3.13176 -0.00000 -0.00001 -0.00001 -0.00002 -3.13179 D102 0.02241 -0.00000 -0.00004 -0.00001 -0.00005 0.02235 D103 0.00784 -0.00000 -0.00003 0.00001 -0.00002 0.00782 D104 -3.12117 -0.00000 -0.00006 0.00001 -0.00006 -3.12123 D105 3.13350 0.00000 0.00001 0.00001 0.00002 3.13352 D106 -0.00446 0.00000 0.00001 0.00001 0.00002 -0.00444 D107 -0.00615 -0.00000 0.00003 -0.00001 0.00002 -0.00613 D108 3.13908 0.00000 0.00003 -0.00001 0.00002 3.13910 D109 -0.00428 0.00000 0.00002 -0.00001 0.00001 -0.00427 D110 -3.13961 -0.00000 -0.00001 -0.00000 -0.00001 -3.13962 D111 3.12491 0.00000 0.00005 -0.00001 0.00004 3.12495 D112 -0.01042 0.00000 0.00002 -0.00000 0.00002 -0.01040 D113 0.00093 0.00000 -0.00001 0.00001 -0.00000 0.00093 D114 -3.13838 0.00000 -0.00001 0.00000 -0.00000 -3.13839 D115 3.13884 0.00000 -0.00001 0.00001 -0.00000 3.13883 D116 -0.00048 0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00106 0.00000 -0.00000 0.00001 0.00000 -0.00106 D118 -3.13989 0.00000 -0.00002 0.00002 -0.00000 -3.13989 D119 3.13430 0.00000 0.00002 0.00000 0.00002 3.13432 D120 -0.00454 0.00000 0.00001 0.00001 0.00002 -0.00452 D121 0.00273 -0.00000 -0.00000 -0.00001 -0.00001 0.00272 D122 3.14156 -0.00000 0.00001 -0.00002 -0.00000 3.14155 D123 -3.14113 -0.00000 -0.00001 -0.00000 -0.00001 -3.14113 D124 -0.00230 -0.00000 0.00001 -0.00001 -0.00000 -0.00230 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001980 0.000006 NO RMS Displacement 0.000327 0.000004 NO Predicted change in Energy=-6.696241D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762302 -1.631504 2.627354 2 9 0 -3.562775 -1.020787 1.750639 3 9 0 -6.953420 -0.907019 -1.481911 4 8 0 -0.770017 0.276473 -1.202767 5 7 0 -2.140099 1.986264 0.764330 6 7 0 1.556641 -1.067950 0.257500 7 7 0 -1.856049 2.696820 -0.348863 8 7 0 -3.727149 3.486762 0.631561 9 7 0 8.614612 0.925933 -1.746570 10 6 0 -1.498132 -0.215858 -0.101221 11 6 0 -0.872889 -1.582031 0.305626 12 6 0 -1.383163 0.793853 1.068868 13 6 0 -2.971841 -0.418810 -0.466364 14 6 0 -0.802284 -2.535960 -0.888125 15 6 0 0.489626 -1.405097 0.914499 16 6 0 -3.934396 -0.804940 0.467203 17 6 0 -3.417794 -0.207217 -1.772074 18 6 0 2.656326 -0.963583 1.077744 19 6 0 -5.274451 -0.975710 0.157922 20 6 0 -4.752243 -0.367325 -2.134452 21 6 0 -3.262103 2.459277 1.325465 22 6 0 2.412351 -1.232546 2.402244 23 6 0 -5.660187 -0.749191 -1.156739 24 6 0 3.943536 -0.571981 0.491279 25 6 0 -2.836635 3.585062 -0.383161 26 6 0 5.140033 -0.645123 1.221523 27 6 0 3.983622 -0.109413 -0.833343 28 6 0 6.343085 -0.259398 0.652204 29 6 0 5.181256 0.277468 -1.414571 30 6 0 6.368631 0.205404 -0.671729 31 6 0 7.606461 0.602327 -1.264106 32 1 0 -1.530544 -2.008496 1.069897 33 1 0 -0.332846 1.064107 1.200340 34 1 0 -1.767436 0.383474 2.001275 35 1 0 -0.134228 -2.135107 -1.651867 36 1 0 -1.794165 -2.674965 -1.326216 37 1 0 -0.424152 -3.510821 -0.569532 38 1 0 -0.986146 1.226003 -1.277207 39 1 0 -2.686532 0.085230 -2.517412 40 1 0 -5.988612 -1.272335 0.917355 41 1 0 -5.088570 -0.201117 -3.152113 42 1 0 -3.688442 2.036530 2.224119 43 1 0 3.095675 -1.208003 3.239784 44 1 0 -2.900708 4.328523 -1.165594 45 1 0 5.137561 -1.017273 2.240991 46 1 0 3.058262 -0.055845 -1.396758 47 1 0 7.264626 -0.320335 1.222081 48 1 0 5.204998 0.637051 -2.438332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455097 0.000000 3 F 8.771733 4.686021 0.000000 4 O 4.545129 4.266730 6.301830 0.000000 5 N 4.998303 3.469749 6.048532 2.944483 0.000000 6 N 2.562182 5.332927 8.687497 3.058298 4.821928 7 N 5.869243 4.597980 6.344655 2.786879 1.350842 8 N 7.094716 4.647295 5.846444 4.734484 2.188115 9 N 9.345078 12.818305 15.677800 9.422780 11.094717 10 C 3.815591 2.887913 5.669583 1.409237 2.451661 11 C 2.840196 3.104600 6.373679 2.395803 3.814309 12 C 3.593640 2.916923 6.358240 2.409140 1.444832 13 C 4.998554 2.372063 4.137953 2.423580 2.826797 14 C 3.952792 4.108422 6.390814 2.830163 4.997086 15 C 1.749138 4.155572 7.835165 2.982817 4.294105 16 C 5.235306 1.353477 3.594993 3.737853 3.331456 17 C 6.233519 3.618345 3.615878 2.751144 3.588483 18 C 2.536678 6.255660 9.944962 4.298639 5.639639 19 C 6.555192 2.338507 2.347916 4.869227 4.354903 20 C 7.394805 4.115310 2.358445 4.140125 4.556930 21 C 5.884321 3.518810 5.730544 4.167383 1.340711 22 C 1.712455 6.014279 10.144471 5.039911 5.811049 23 C 7.506410 3.595239 1.342796 4.996786 4.854301 24 C 3.975633 7.624442 11.079233 5.080084 6.605285 25 C 7.016274 5.127789 6.191444 3.986154 2.087596 26 C 4.702535 8.726966 12.394707 6.454084 7.754582 27 C 4.966899 8.028429 10.985250 4.783562 6.666662 28 C 6.076926 9.995615 13.482244 7.370501 8.776103 29 C 6.285578 9.389467 12.192536 5.955041 7.827505 30 C 6.759372 10.295836 13.392944 7.158725 8.810915 31 C 8.183885 11.682252 14.639525 8.383037 10.051133 32 H 2.797309 2.359860 6.093650 3.311267 4.052534 33 H 3.240684 3.883561 7.410250 2.566399 2.075245 34 H 3.294189 2.293034 6.379058 3.357406 2.058603 35 H 4.401035 4.957185 6.930979 2.534095 5.181430 36 H 4.822348 3.915523 5.455987 3.126517 5.120264 37 H 3.893531 4.629732 7.088270 3.855413 5.911143 38 H 5.144706 4.566720 6.340351 0.976657 2.465254 39 H 6.427304 4.495256 4.501462 2.331930 3.831755 40 H 6.973374 2.577271 2.611663 5.841872 5.045090 41 H 8.347512 5.199701 2.601065 4.762137 5.368114 42 H 5.781538 3.096313 5.749715 4.833069 2.128585 43 H 2.449297 6.825508 11.107174 6.073179 6.613966 44 H 7.957764 6.128447 6.628382 4.578245 3.128788 45 H 4.435025 8.714143 12.651639 6.959362 8.010374 46 H 4.893629 7.394278 10.048161 3.847568 5.988611 47 H 6.780425 10.862900 14.484771 8.413771 9.694266 48 H 7.109505 9.857472 12.293333 6.112073 8.125754 6 7 8 9 10 6 N 0.000000 7 N 5.117384 0.000000 8 N 6.985968 2.255272 0.000000 9 N 7.603080 10.710946 12.827019 0.000000 10 C 3.191611 2.945017 4.383478 10.309145 0.000000 11 C 2.483790 4.438865 5.826293 10.025671 1.556561 12 C 3.573105 2.419683 3.596841 10.387476 1.549788 13 C 4.631686 3.311487 4.126672 11.734273 1.531776 14 C 3.005335 5.364999 6.865672 10.069736 2.546821 15 C 1.297628 4.891217 6.464637 8.861738 2.529261 16 C 5.501330 4.153048 4.299845 12.859795 2.570117 17 C 5.441051 3.591380 4.417991 12.085673 2.544981 18 C 1.375863 5.982916 7.794447 6.859169 4.382759 19 C 6.832441 5.042795 4.746802 14.147418 3.860714 20 C 6.783386 4.578783 4.853415 13.434872 3.840079 21 C 6.066480 2.199270 1.324196 12.363046 3.507617 22 C 2.315007 6.420883 7.943591 7.767866 4.753195 23 C 7.360997 5.196068 4.987780 14.384847 4.326807 24 C 2.449062 6.710148 8.679429 5.391722 5.485402 25 C 6.431318 1.323518 1.353639 11.834734 4.039564 26 C 3.734812 7.910743 9.800379 4.832236 6.782268 27 C 2.828245 6.497032 8.633331 4.832390 5.531453 28 C 4.870276 8.773092 10.744475 3.509839 7.877451 29 C 4.212339 7.517491 9.687409 3.509796 6.825137 30 C 5.063610 8.599812 10.695356 2.592080 7.898665 31 C 6.457974 9.734663 11.847541 1.163556 9.214952 32 H 3.327962 4.925326 5.934229 10.930122 2.141523 33 H 3.000796 2.717706 4.208807 9.421273 2.165701 34 H 4.024533 3.298874 3.917523 11.051133 2.202773 35 H 2.764696 5.292447 7.051846 9.269366 2.819265 36 H 4.039623 5.460323 6.748052 11.022060 2.763233 37 H 3.251945 6.374467 7.830618 10.137528 3.497075 38 H 3.752773 1.944700 4.033302 9.616907 1.929776 39 H 5.199469 3.494668 4.750719 11.358558 2.709414 40 H 7.576809 5.868184 5.276827 15.006100 4.724198 41 H 7.519022 5.167731 5.456199 13.821107 4.711625 42 H 6.404395 3.227055 2.154278 12.975552 3.908697 43 H 3.358907 7.255729 8.683005 7.737964 5.766258 44 H 7.142484 2.102574 2.149728 12.021553 4.873552 45 H 4.093872 8.331411 10.072719 5.636185 7.082418 46 H 2.452711 5.729371 7.918708 5.653255 4.739699 47 H 5.836988 9.734361 11.647395 3.491209 8.862729 48 H 4.846138 7.646366 9.865513 3.491054 7.149930 11 12 13 14 15 11 C 0.000000 12 C 2.547105 0.000000 13 C 2.520844 2.520196 0.000000 14 C 1.529709 3.905752 3.060586 0.000000 15 C 1.502824 2.892499 3.855036 2.489446 0.000000 16 C 3.162720 3.070331 1.395405 3.826678 4.486896 17 C 3.561389 3.634945 1.395896 3.611828 4.890862 18 C 3.665243 4.405239 5.861511 4.277733 2.217244 19 C 4.445581 4.370733 2.449875 4.850657 5.829354 20 C 4.741189 4.791691 2.440286 4.675305 6.152257 21 C 4.804226 2.523865 3.402689 5.991919 5.401644 22 C 3.912895 4.504454 6.154722 4.781140 2.437217 23 C 5.074480 5.062336 2.795169 5.183041 6.522303 24 C 4.924695 5.529271 6.983050 5.318156 3.578085 25 C 5.570420 3.465807 4.007018 6.469968 6.135929 26 C 6.154014 6.681769 8.288708 6.583085 4.722087 27 C 5.201111 5.765126 6.972006 5.366194 4.116037 28 C 7.344369 7.808831 9.383200 7.655825 5.970293 29 C 6.562735 7.037451 8.237530 6.632894 5.501544 30 C 7.522617 7.966572 9.363559 7.680100 6.298614 31 C 8.895777 9.289391 10.657372 8.983162 7.708788 32 H 1.094757 2.806223 2.639042 2.154631 2.114078 33 H 2.845031 1.092468 3.455610 4.188382 2.618231 34 H 2.745659 1.088788 2.860680 4.219389 3.078051 35 H 2.164091 4.188203 3.521809 1.091001 2.740136 36 H 2.169369 4.235334 2.686355 1.093194 3.442248 37 H 2.165064 4.704708 4.007730 1.093087 2.733389 38 H 3.225405 2.418356 2.702935 3.786496 3.728829 39 H 3.746812 3.881021 2.131256 3.616020 4.907858 40 H 5.161467 5.049976 3.426965 5.635113 6.479599 41 H 5.624487 5.704095 3.426541 5.380463 7.007366 42 H 4.970104 2.862370 3.712265 6.238881 5.569215 43 H 4.949614 5.364727 7.153539 5.830711 3.498183 44 H 6.419594 4.448557 4.799078 7.183418 6.978220 45 H 6.339566 6.868324 8.570316 6.883279 4.849049 46 H 4.547670 5.150490 6.112243 4.616654 3.709485 47 H 8.285585 8.720615 10.375249 8.627688 6.868183 48 H 7.028111 7.465180 8.477275 6.968399 6.135681 16 17 18 19 20 16 C 0.000000 17 C 2.374555 0.000000 18 C 6.620842 6.751925 0.000000 19 C 1.385845 2.786152 7.983950 0.000000 20 C 2.762062 1.392015 8.096951 2.428542 0.000000 21 C 3.441469 4.090132 6.841429 4.148715 4.709695 22 C 6.648941 7.243399 1.373378 8.011858 8.524178 23 C 2.370369 2.387613 8.614131 1.388681 1.387843 24 C 7.881412 7.710059 1.467720 9.232845 9.085864 25 C 4.604380 4.080222 7.279907 5.199650 4.728418 26 C 9.107128 9.076882 2.508164 10.473873 10.449730 27 C 8.054203 7.461350 2.478623 9.351203 8.835991 28 C 10.293612 10.057565 3.777453 11.650088 11.440428 29 C 9.370581 8.620116 3.758605 10.647301 9.980400 30 C 10.414909 9.856731 4.267130 11.732209 11.231270 31 C 11.754539 11.065604 5.695627 13.054894 12.427199 32 H 2.755048 3.857865 4.315297 3.989385 4.831215 33 H 4.123346 4.468603 3.614099 5.446737 5.718470 34 H 2.908852 4.160620 4.715628 4.188614 5.155289 35 H 4.549843 3.809595 4.075590 5.571484 4.968299 36 H 3.360645 2.987431 5.339918 4.147593 3.837796 37 H 4.551750 4.617554 4.323342 5.520995 5.573411 38 H 3.982445 2.865646 4.858773 5.029582 4.178163 39 H 3.355218 1.084342 6.524667 3.870443 2.149099 40 H 2.154275 3.869962 8.651937 1.083859 3.414847 41 H 3.846579 2.167034 8.857566 3.404538 1.084608 42 H 3.349806 4.590992 7.111325 3.982233 5.089925 43 H 7.567798 8.279226 2.219727 8.922491 9.548768 44 H 5.485160 4.605229 7.994972 5.959970 5.139830 45 H 9.246177 9.484460 2.740903 10.618422 10.833981 46 H 7.275490 6.488688 2.666215 8.526271 7.851445 47 H 11.234890 11.094677 4.655215 12.601206 12.476925 48 H 9.697937 8.689605 4.628234 10.916061 10.012380 21 22 23 24 25 21 C 0.000000 22 C 6.854811 0.000000 23 C 4.712368 8.835488 0.000000 24 C 7.861656 2.536269 9.745710 0.000000 25 C 2.089932 7.649816 5.230356 8.001024 0.000000 26 C 8.957901 3.029755 11.059462 1.403641 9.170426 27 C 7.984933 3.768202 9.670416 1.403638 7.769667 28 C 10.005204 4.411386 12.148691 2.425167 10.005954 29 C 9.141029 4.951268 10.892997 2.426062 8.734447 30 C 10.090578 5.212405 12.076380 2.799643 9.810316 31 C 11.326068 6.617224 13.335744 4.228166 10.896377 32 H 4.798397 4.233635 4.857747 5.688931 5.924960 33 H 3.246953 3.775618 6.101182 4.633249 3.889942 34 H 2.645696 4.499212 5.139016 5.983994 4.132661 35 H 6.305273 4.871909 5.718578 4.864627 6.452360 36 H 5.962106 5.803168 4.322436 6.375504 6.415921 37 H 6.876559 4.697632 5.948737 5.370177 7.497091 38 H 3.670810 5.579659 5.075683 5.537333 3.128704 39 H 4.553579 7.206813 3.374954 7.310400 4.101998 40 H 4.639541 8.531275 2.164118 9.965923 5.934696 41 H 5.519274 9.390343 2.146776 9.746323 5.203217 42 H 1.080768 6.923746 4.803979 8.249494 3.149831 43 H 7.585177 1.081207 9.808417 2.945789 8.443430 44 H 3.135293 8.478416 5.779099 8.579268 1.081222 45 H 9.136681 2.738451 11.322887 2.164594 9.573686 46 H 7.326892 4.029174 8.749267 2.148207 7.002385 47 H 10.888019 5.076365 13.148896 3.409843 10.948260 48 H 9.443436 5.892831 11.027982 3.411110 8.808085 26 27 28 29 30 26 C 0.000000 27 C 2.418005 0.000000 28 C 1.385728 2.792205 0.000000 29 C 2.793182 1.386301 2.430973 0.000000 30 C 2.411899 2.411119 1.403386 1.402450 0.000000 31 C 3.717224 3.717135 2.451720 2.451487 1.428524 32 H 6.810167 6.134727 8.076375 7.513087 8.386393 33 H 5.733613 4.913747 6.827896 6.153201 7.010835 34 H 7.027030 6.430604 8.247049 7.743614 8.565760 35 H 6.188235 4.661556 7.126192 5.842191 6.980390 36 H 7.661222 6.340963 8.715729 7.575036 8.680790 37 H 6.510012 5.573836 7.606569 6.818051 7.743557 38 H 6.875669 5.165166 7.723125 6.241429 7.449897 39 H 8.704491 6.882218 9.575970 7.947031 9.242130 40 H 11.150455 10.191309 12.376069 11.515456 12.546329 41 H 11.133291 9.364282 12.048193 10.426765 11.729665 42 H 9.281079 8.533095 10.410270 9.747098 10.624673 43 H 2.927389 4.311115 4.259236 5.312183 5.292438 44 H 9.751358 8.197540 10.478602 9.043848 10.157001 45 H 1.085272 3.406950 2.133520 3.878324 3.390341 46 H 3.396530 1.084711 3.876821 2.149074 3.398892 47 H 2.149275 3.877401 1.085224 3.413170 2.160029 48 H 3.878497 2.150572 3.413250 1.085335 2.158993 31 32 33 34 35 31 C 0.000000 32 H 9.785133 0.000000 33 H 8.325823 3.300361 0.000000 34 H 9.928774 2.577809 1.778428 0.000000 35 H 8.219621 3.061655 4.290629 4.728219 0.000000 36 H 9.955715 2.501007 4.743374 4.519619 1.775637 37 H 9.049374 2.483710 4.906195 4.855821 1.774287 38 H 8.615221 4.033268 2.567342 3.474005 3.487576 39 H 10.381901 4.311471 4.507739 4.620845 3.491893 40 H 13.896012 4.521015 6.125907 4.662072 6.451286 41 H 12.859779 5.809608 6.569745 6.158659 5.525990 42 H 11.907959 4.727683 3.640571 2.544114 6.712544 43 H 6.626425 5.172147 4.590923 5.264652 5.934648 44 H 11.148759 6.858031 4.779955 5.184281 7.047580 45 H 4.583042 6.842339 5.944783 7.049719 6.647980 46 H 4.597489 5.563666 4.415747 5.918360 3.818429 47 H 2.673814 8.957012 7.722612 9.092889 8.142236 48 H 2.673394 8.042022 6.640032 8.269779 6.067184 36 37 38 39 40 36 H 0.000000 37 H 1.774305 0.000000 38 H 3.984074 4.822255 0.000000 39 H 3.135913 4.673776 2.393905 0.000000 40 H 4.959271 6.179391 6.006868 4.954224 0.000000 41 H 4.506322 6.275402 4.730944 2.500926 4.303272 42 H 6.196075 7.016636 4.496514 5.224319 4.236390 43 H 6.849151 5.674773 6.556588 8.261457 9.376678 44 H 7.092185 8.242811 3.647415 4.458566 6.726325 45 H 7.970051 6.711890 7.410113 9.223575 11.207533 46 H 5.514600 4.974774 4.244368 5.854778 9.417053 47 H 9.700504 8.515068 8.758586 10.638319 13.290879 48 H 7.822694 7.237720 6.326558 7.911195 11.840748 41 42 43 44 45 41 H 0.000000 42 H 5.989265 0.000000 43 H 10.433218 7.588334 0.000000 44 H 5.408386 4.167003 9.274540 0.000000 45 H 11.589885 9.339396 2.281066 10.236997 0.000000 46 H 8.335061 7.937682 4.777697 7.401718 4.298959 47 H 13.105313 11.248492 4.715849 11.430086 2.459330 48 H 10.352273 10.138554 6.332020 8.997183 4.963608 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484645 4.307816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865554 0.0627931 0.0601805 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0732864646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0190335802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000007 -0.000010 0.000010 Rot= 1.000000 -0.000018 -0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3482 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 813 243. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298543 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001704 -0.000004787 -0.000011548 2 9 -0.000001757 -0.000001291 -0.000001376 3 9 -0.000001349 0.000000633 0.000003790 4 8 0.000008731 -0.000001013 -0.000002307 5 7 0.000011110 0.000003846 0.000011434 6 7 0.000007363 0.000002460 -0.000001327 7 7 -0.000000584 0.000001968 -0.000004147 8 7 0.000002388 -0.000006379 -0.000000446 9 7 -0.000001513 0.000000272 -0.000004750 10 6 -0.000002117 -0.000008570 0.000007054 11 6 -0.000002702 0.000008994 -0.000007888 12 6 0.000001472 0.000000925 0.000001763 13 6 -0.000000660 0.000002049 -0.000010996 14 6 -0.000000137 -0.000004936 -0.000003994 15 6 -0.000002399 -0.000002286 0.000017208 16 6 -0.000007400 -0.000004701 0.000010446 17 6 -0.000000020 0.000001661 0.000002748 18 6 -0.000009856 -0.000005493 -0.000007607 19 6 0.000006168 0.000000182 0.000007291 20 6 -0.000006661 -0.000000373 0.000004980 21 6 -0.000005178 -0.000005667 0.000001788 22 6 0.000005778 0.000002198 0.000002519 23 6 0.000002837 0.000003145 -0.000006255 24 6 0.000004552 -0.000000933 -0.000000978 25 6 -0.000004687 0.000006452 0.000009824 26 6 0.000005026 0.000000890 -0.000001977 27 6 -0.000001862 0.000002777 -0.000010938 28 6 -0.000003278 -0.000003337 0.000002489 29 6 -0.000001055 -0.000000539 0.000001754 30 6 0.000001613 0.000001803 -0.000009290 31 6 -0.000002259 0.000002175 0.000000476 32 1 0.000001984 -0.000001398 -0.000000279 33 1 -0.000000173 -0.000001365 0.000000245 34 1 0.000000217 -0.000001732 -0.000000251 35 1 -0.000000117 0.000002026 -0.000001090 36 1 0.000000348 0.000001344 0.000000436 37 1 -0.000000741 0.000001796 -0.000001913 38 1 -0.000003554 0.000002426 0.000001270 39 1 -0.000000296 0.000001021 0.000002930 40 1 -0.000000550 -0.000000983 0.000002002 41 1 -0.000001930 0.000002137 0.000001781 42 1 0.000001377 0.000002907 0.000004949 43 1 0.000002299 -0.000001712 -0.000002562 44 1 0.000000347 0.000000283 0.000003534 45 1 0.000000804 -0.000000997 -0.000003460 46 1 0.000000641 0.000000748 -0.000000414 47 1 0.000001507 -0.000000734 -0.000003227 48 1 -0.000002021 0.000002109 -0.000003689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017208 RMS 0.000004421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010075 RMS 0.000002091 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.71D-09 DEPred=-6.70D-09 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.47D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00134 0.00283 0.00370 0.00627 0.00676 Eigenvalues --- 0.01015 0.01022 0.01334 0.01517 0.01590 Eigenvalues --- 0.01810 0.01813 0.01866 0.02048 0.02059 Eigenvalues --- 0.02094 0.02122 0.02129 0.02165 0.02167 Eigenvalues --- 0.02173 0.02183 0.02195 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02244 0.02251 0.02262 Eigenvalues --- 0.02424 0.02499 0.02531 0.02734 0.02894 Eigenvalues --- 0.04001 0.04633 0.04934 0.05163 0.05584 Eigenvalues --- 0.05648 0.05683 0.05907 0.06615 0.06632 Eigenvalues --- 0.07227 0.07844 0.08622 0.09207 0.12728 Eigenvalues --- 0.14779 0.15748 0.15946 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16025 0.16096 0.16188 0.16428 0.16921 Eigenvalues --- 0.17506 0.19104 0.20377 0.22023 0.22327 Eigenvalues --- 0.22731 0.22986 0.23535 0.23905 0.24180 Eigenvalues --- 0.24516 0.24774 0.24822 0.25001 0.25035 Eigenvalues --- 0.25146 0.25214 0.25775 0.25977 0.27205 Eigenvalues --- 0.27514 0.28688 0.29417 0.30202 0.31775 Eigenvalues --- 0.32717 0.33054 0.34210 0.34290 0.34453 Eigenvalues --- 0.34492 0.34568 0.34687 0.34861 0.35333 Eigenvalues --- 0.35343 0.35366 0.35418 0.35469 0.35526 Eigenvalues --- 0.35609 0.35887 0.35907 0.36142 0.36233 Eigenvalues --- 0.37353 0.41293 0.41560 0.41623 0.42342 Eigenvalues --- 0.42823 0.42989 0.44844 0.45342 0.46209 Eigenvalues --- 0.46516 0.46906 0.47379 0.47539 0.47897 Eigenvalues --- 0.48341 0.49118 0.49247 0.52003 0.52588 Eigenvalues --- 0.53312 0.54377 0.56156 0.57947 0.61443 Eigenvalues --- 0.63727 0.66783 1.26304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.48173529D-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: 1.69993 -0.69993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025269 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30539 -0.00001 -0.00002 -0.00002 -0.00004 3.30536 R2 3.23607 0.00000 -0.00000 0.00001 0.00000 3.23608 R3 2.55770 -0.00000 -0.00001 -0.00000 -0.00001 2.55769 R4 2.53752 0.00000 0.00002 -0.00000 0.00002 2.53753 R5 2.66307 0.00001 0.00002 0.00001 0.00003 2.66310 R6 1.84561 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55272 0.00001 0.00001 0.00001 0.00002 2.55274 R8 2.73034 0.00000 0.00000 0.00001 0.00001 2.73035 R9 2.53358 0.00000 -0.00001 0.00000 -0.00001 2.53357 R10 2.45216 0.00000 -0.00000 0.00001 0.00000 2.45217 R11 2.60000 -0.00001 -0.00001 -0.00001 -0.00001 2.59999 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50237 -0.00000 0.00001 -0.00000 0.00001 2.50237 R14 2.55801 -0.00000 -0.00001 -0.00001 -0.00001 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 -0.00000 2.19880 R16 2.94147 -0.00000 -0.00001 -0.00001 -0.00003 2.94145 R17 2.92868 0.00001 -0.00001 0.00002 0.00001 2.92868 R18 2.89464 0.00001 -0.00002 0.00002 0.00000 2.89464 R19 2.89073 0.00000 -0.00000 0.00001 0.00000 2.89073 R20 2.83993 0.00000 0.00001 0.00000 0.00001 2.83994 R21 2.06879 -0.00000 0.00001 -0.00000 0.00000 2.06880 R22 2.06447 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 0.00000 2.05751 R24 2.63693 0.00001 0.00000 0.00001 0.00002 2.63695 R25 2.63786 -0.00000 -0.00001 -0.00000 -0.00001 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06584 -0.00000 0.00000 -0.00000 0.00000 2.06584 R28 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61887 -0.00000 0.00001 -0.00001 0.00000 2.61887 R30 2.63053 0.00000 0.00000 0.00000 0.00001 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59531 0.00000 0.00000 0.00000 0.00001 2.59532 R33 2.77359 0.00000 -0.00000 0.00001 0.00001 2.77360 R34 2.62423 0.00000 -0.00001 0.00001 -0.00000 2.62423 R35 2.04820 0.00000 -0.00000 0.00000 -0.00000 2.04820 R36 2.62264 -0.00000 -0.00000 -0.00001 -0.00001 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 0.00000 2.04236 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65249 0.00001 -0.00000 0.00000 -0.00000 2.65249 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04322 R43 2.61865 -0.00000 -0.00001 -0.00000 -0.00001 2.61864 R44 2.05087 -0.00000 0.00000 -0.00000 0.00000 2.05087 R45 2.61973 -0.00000 0.00000 -0.00000 0.00000 2.61973 R46 2.04981 -0.00000 0.00000 -0.00000 -0.00000 2.04981 R47 2.65202 0.00000 -0.00000 0.00000 0.00000 2.65202 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65025 0.00000 -0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69952 -0.00000 0.00001 -0.00001 0.00000 2.69952 A1 1.56212 0.00000 0.00000 0.00000 0.00001 1.56213 A2 1.85970 -0.00000 -0.00000 -0.00002 -0.00002 1.85968 A3 2.09168 0.00001 -0.00001 0.00001 0.00000 2.09168 A4 1.91272 -0.00000 -0.00000 -0.00001 -0.00001 1.91271 A5 2.26710 -0.00000 0.00000 -0.00002 -0.00002 2.26708 A6 1.95529 0.00000 0.00000 -0.00000 0.00000 1.95529 A7 1.79116 -0.00000 0.00000 0.00001 0.00001 1.79116 A8 1.79069 0.00000 0.00000 0.00001 0.00001 1.79071 A9 1.87905 -0.00000 0.00002 -0.00002 -0.00001 1.87904 A10 1.90097 -0.00000 0.00001 -0.00001 -0.00000 1.90097 A11 1.93590 0.00000 -0.00003 0.00002 -0.00001 1.93589 A12 1.92270 -0.00000 -0.00001 -0.00000 -0.00001 1.92269 A13 1.90972 0.00000 0.00001 0.00000 0.00002 1.90974 A14 1.91524 0.00000 0.00000 0.00001 0.00002 1.91525 A15 1.94110 0.00000 0.00000 0.00001 0.00001 1.94110 A16 1.94630 0.00000 0.00002 -0.00000 0.00002 1.94632 A17 1.85779 -0.00000 -0.00001 0.00001 0.00000 1.85779 A18 1.92596 -0.00000 -0.00000 -0.00001 -0.00001 1.92595 A19 1.90667 -0.00000 0.00000 -0.00000 -0.00000 1.90667 A20 1.88353 -0.00000 -0.00001 -0.00000 -0.00002 1.88352 A21 1.91738 0.00001 -0.00001 0.00003 0.00002 1.91740 A22 1.90169 -0.00000 -0.00001 0.00001 0.00000 1.90169 A23 1.88249 -0.00000 0.00000 -0.00001 -0.00001 1.88248 A24 1.90007 -0.00000 -0.00000 -0.00000 -0.00000 1.90006 A25 1.95499 -0.00000 -0.00000 -0.00002 -0.00002 1.95497 A26 1.90657 0.00000 0.00001 -0.00000 0.00001 1.90658 A27 2.14222 0.00000 -0.00001 -0.00000 -0.00001 2.14222 A28 2.10628 0.00000 -0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 0.00001 -0.00000 0.00001 2.03463 A30 1.92350 -0.00000 -0.00002 0.00000 -0.00002 1.92348 A31 1.92853 -0.00000 0.00001 -0.00001 0.00000 1.92853 A32 1.92268 -0.00000 0.00001 -0.00001 0.00001 1.92269 A33 1.89839 0.00000 -0.00000 0.00001 0.00000 1.89839 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12098 0.00001 -0.00000 0.00002 0.00001 2.12100 A38 2.17848 -0.00001 0.00000 -0.00002 -0.00002 2.17846 A39 2.08190 0.00000 0.00000 0.00000 0.00001 2.08191 A40 2.04594 -0.00000 0.00000 -0.00000 -0.00000 2.04594 A41 2.15532 -0.00000 -0.00001 -0.00000 -0.00001 2.15531 A42 2.13215 0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05826 -0.00000 0.00000 -0.00001 -0.00000 2.05826 A44 2.09275 0.00000 0.00000 0.00000 0.00001 2.09276 A45 2.00216 0.00000 -0.00001 0.00000 -0.00000 2.00215 A46 2.07487 0.00000 -0.00001 0.00000 -0.00001 2.07486 A47 2.20608 -0.00000 0.00002 -0.00001 0.00001 2.20609 A48 2.04853 0.00000 -0.00000 0.00000 -0.00000 2.04853 A49 2.11121 0.00000 -0.00001 0.00001 -0.00001 2.11120 A50 2.12344 -0.00000 0.00002 -0.00001 0.00001 2.12345 A51 2.06623 -0.00000 -0.00000 -0.00000 -0.00001 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 0.00001 -0.00000 0.00001 2.09475 A54 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A55 2.14139 0.00000 0.00001 0.00001 0.00003 2.14142 A56 2.21516 -0.00000 -0.00002 -0.00001 -0.00002 2.21514 A57 1.92152 -0.00000 -0.00000 -0.00001 -0.00001 1.92151 A58 2.10881 0.00000 -0.00000 0.00001 0.00000 2.10881 A59 2.25280 0.00000 0.00000 0.00000 0.00001 2.25281 A60 2.06872 -0.00000 -0.00000 -0.00001 -0.00001 2.06871 A61 2.08496 0.00000 -0.00001 0.00000 -0.00000 2.08496 A62 2.12951 0.00000 0.00001 0.00000 0.00001 2.12952 A63 2.12446 -0.00000 0.00001 -0.00000 0.00001 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 0.00000 2.08295 A65 2.07578 0.00000 -0.00001 0.00000 -0.00001 2.07577 A66 2.00341 -0.00000 -0.00000 -0.00001 -0.00001 2.00340 A67 2.12249 -0.00000 0.00001 -0.00000 0.00001 2.12249 A68 2.15726 0.00000 -0.00001 0.00001 0.00001 2.15727 A69 2.10808 -0.00000 0.00001 0.00000 0.00001 2.10809 A70 2.09975 -0.00000 0.00001 -0.00000 0.00000 2.09976 A71 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00001 -0.00000 0.00000 2.07384 A74 2.10069 0.00000 -0.00001 0.00001 -0.00000 2.10068 A75 2.08930 -0.00000 0.00001 -0.00000 0.00000 2.08930 A76 2.10117 0.00000 -0.00001 0.00000 -0.00000 2.10116 A77 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A78 2.08864 0.00000 0.00001 0.00000 0.00001 2.08865 A79 2.10231 -0.00000 -0.00001 -0.00000 -0.00001 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 0.00000 -0.00001 0.00000 -0.00001 2.09588 A82 2.09324 -0.00000 0.00001 0.00000 0.00001 2.09325 A83 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A84 3.14166 0.00000 -0.00002 0.00002 0.00001 3.14166 A85 3.14126 0.00000 -0.00006 0.00011 0.00005 3.14131 D1 0.00509 0.00000 -0.00006 0.00015 0.00008 0.00517 D2 -3.12673 0.00000 -0.00006 0.00009 0.00003 -3.12670 D3 -0.00427 -0.00000 0.00008 -0.00016 -0.00008 -0.00435 D4 3.12622 -0.00000 0.00004 -0.00005 -0.00000 3.12622 D5 -2.85331 -0.00000 0.00007 -0.00006 0.00001 -2.85330 D6 -0.76867 -0.00000 0.00007 -0.00008 -0.00001 -0.76869 D7 1.34096 -0.00000 0.00006 -0.00006 -0.00000 1.34096 D8 3.00662 -0.00000 -0.00009 -0.00000 -0.00009 3.00653 D9 0.01297 0.00000 -0.00004 0.00008 0.00003 0.01300 D10 -1.01141 0.00000 -0.00001 0.00003 0.00001 -1.01140 D11 1.06870 0.00000 -0.00002 0.00004 0.00002 1.06872 D12 3.13641 0.00000 -0.00001 0.00004 0.00003 3.13645 D13 1.94818 -0.00000 -0.00007 -0.00007 -0.00014 1.94804 D14 -2.25489 -0.00000 -0.00008 -0.00005 -0.00013 -2.25502 D15 -0.18718 -0.00000 -0.00006 -0.00006 -0.00012 -0.18730 D16 -0.02022 0.00000 0.00003 -0.00002 0.00001 -0.02021 D17 3.13004 0.00000 0.00002 0.00000 0.00003 3.13007 D18 -2.99439 0.00000 0.00008 0.00007 0.00014 -2.99424 D19 0.15588 0.00000 0.00007 0.00009 0.00016 0.15604 D20 -0.00435 -0.00000 0.00003 -0.00009 -0.00006 -0.00441 D21 3.12710 -0.00000 0.00002 -0.00003 -0.00001 3.12709 D22 0.00095 -0.00000 0.00003 -0.00004 -0.00000 0.00094 D23 -3.12781 -0.00000 -0.00001 0.00001 -0.00000 -3.12782 D24 -0.00189 -0.00000 0.00005 -0.00011 -0.00006 -0.00195 D25 3.13262 0.00000 0.00000 -0.00000 -0.00000 3.13262 D26 0.01760 -0.00000 0.00000 -0.00005 -0.00004 0.01756 D27 -3.13312 -0.00000 0.00001 -0.00007 -0.00006 -3.13318 D28 -0.00971 0.00000 -0.00004 0.00010 0.00007 -0.00964 D29 3.13913 -0.00000 0.00002 -0.00001 0.00000 3.13914 D30 -0.93738 -0.00000 0.00005 -0.00005 0.00000 -0.93738 D31 1.22059 -0.00000 0.00006 -0.00005 0.00001 1.22059 D32 -3.01250 -0.00000 0.00005 -0.00005 -0.00000 -3.01250 D33 -3.00812 0.00000 0.00004 -0.00002 0.00002 -3.00810 D34 -0.85016 0.00000 0.00005 -0.00003 0.00002 -0.85013 D35 1.19994 0.00000 0.00004 -0.00002 0.00002 1.19996 D36 1.16809 0.00000 0.00003 -0.00003 -0.00000 1.16808 D37 -2.95714 -0.00000 0.00004 -0.00004 0.00000 -2.95713 D38 -0.90704 -0.00000 0.00003 -0.00004 -0.00001 -0.90705 D39 1.23578 0.00000 -0.00004 0.00003 -0.00001 1.23577 D40 -0.84533 0.00000 -0.00003 0.00000 -0.00002 -0.84535 D41 -2.95566 0.00000 -0.00004 0.00002 -0.00002 -2.95568 D42 -2.99014 -0.00000 -0.00002 -0.00001 -0.00003 -2.99017 D43 1.21193 -0.00000 -0.00001 -0.00003 -0.00004 1.21189 D44 -0.89839 -0.00000 -0.00002 -0.00002 -0.00004 -0.89843 D45 -0.88648 0.00000 -0.00001 0.00000 -0.00001 -0.88649 D46 -2.96758 -0.00000 0.00000 -0.00002 -0.00002 -2.96760 D47 1.20527 0.00000 -0.00001 -0.00001 -0.00002 1.20525 D48 -3.05777 -0.00000 -0.00000 -0.00001 -0.00001 -3.05779 D49 0.07228 -0.00000 -0.00000 -0.00002 -0.00003 0.07225 D50 1.15493 0.00000 -0.00001 0.00000 -0.00001 1.15492 D51 -1.99820 0.00000 -0.00001 -0.00001 -0.00002 -1.99823 D52 -0.95658 -0.00000 -0.00001 -0.00001 -0.00002 -0.95660 D53 2.17346 -0.00000 -0.00001 -0.00002 -0.00003 2.17344 D54 1.11574 -0.00000 -0.00003 0.00000 -0.00002 1.11572 D55 -0.98286 -0.00000 -0.00002 0.00000 -0.00002 -0.98288 D56 -3.07504 -0.00000 -0.00003 0.00000 -0.00002 -3.07506 D57 -1.05377 -0.00000 -0.00005 0.00000 -0.00005 -1.05381 D58 3.13081 -0.00000 -0.00004 0.00000 -0.00004 3.13077 D59 1.03864 -0.00000 -0.00006 0.00001 -0.00005 1.03859 D60 -3.12185 0.00000 -0.00003 0.00002 -0.00002 -3.12187 D61 1.06272 0.00000 -0.00002 0.00001 -0.00001 1.06271 D62 -1.02945 0.00000 -0.00004 0.00002 -0.00002 -1.02947 D63 1.87882 -0.00000 0.00022 -0.00001 0.00021 1.87903 D64 -1.25187 -0.00000 0.00023 -0.00007 0.00016 -1.25171 D65 -2.23785 0.00000 0.00024 -0.00001 0.00023 -2.23762 D66 0.91465 0.00000 0.00024 -0.00007 0.00018 0.91482 D67 -0.15567 -0.00000 0.00023 -0.00002 0.00021 -0.15546 D68 2.99683 -0.00000 0.00024 -0.00008 0.00016 2.99699 D69 -0.00755 -0.00000 -0.00001 -0.00001 -0.00001 -0.00756 D70 3.12605 -0.00000 0.00000 -0.00002 -0.00002 3.12603 D71 -3.13804 -0.00000 -0.00000 0.00000 0.00000 -3.13804 D72 -0.00444 -0.00000 0.00001 -0.00001 -0.00000 -0.00444 D73 -3.12825 0.00000 0.00000 0.00001 0.00001 -3.12824 D74 0.01989 0.00000 -0.00000 0.00002 0.00002 0.01991 D75 0.00249 0.00000 -0.00000 0.00000 0.00000 0.00249 D76 -3.13256 0.00000 -0.00001 0.00001 0.00000 -3.13256 D77 3.13666 -0.00000 0.00000 -0.00000 -0.00000 3.13666 D78 -0.00259 -0.00000 0.00000 -0.00001 -0.00000 -0.00259 D79 0.00291 0.00000 -0.00000 0.00001 0.00000 0.00291 D80 -3.13634 0.00000 -0.00000 0.00001 0.00000 -3.13634 D81 0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00082 D82 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14083 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00590 -0.00000 0.00000 -0.00001 -0.00001 -0.00591 D85 0.00289 0.00000 -0.00008 0.00015 0.00007 0.00295 D86 -3.12643 0.00000 -0.00004 0.00002 -0.00002 -3.12645 D87 3.13052 0.00000 -0.00003 0.00009 0.00006 3.13058 D88 0.00120 -0.00000 0.00001 -0.00003 -0.00002 0.00118 D89 -2.96755 -0.00000 -0.00036 -0.00012 -0.00048 -2.96803 D90 0.17604 -0.00000 -0.00036 -0.00011 -0.00048 0.17557 D91 0.18853 -0.00000 -0.00041 -0.00007 -0.00048 0.18805 D92 -2.95107 -0.00000 -0.00041 -0.00006 -0.00047 -2.95154 D93 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00158 0.00000 -0.00000 0.00001 0.00000 -0.00157 D96 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 D97 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00252 -0.00000 0.00000 -0.00001 -0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 0.00000 3.13914 D101 -3.13179 0.00000 -0.00002 0.00000 -0.00002 -3.13180 D102 0.02235 -0.00000 -0.00004 -0.00000 -0.00004 0.02231 D103 0.00782 -0.00000 -0.00002 -0.00001 -0.00002 0.00779 D104 -3.12123 -0.00000 -0.00004 -0.00001 -0.00005 -3.12128 D105 3.13352 -0.00000 0.00001 -0.00000 0.00001 3.13353 D106 -0.00444 -0.00000 0.00001 -0.00000 0.00001 -0.00443 D107 -0.00613 0.00000 0.00001 0.00000 0.00002 -0.00612 D108 3.13910 0.00000 0.00001 0.00000 0.00002 3.13911 D109 -0.00427 0.00000 0.00001 0.00001 0.00002 -0.00425 D110 -3.13962 -0.00000 -0.00001 0.00000 -0.00001 -3.13962 D111 3.12495 0.00000 0.00003 0.00001 0.00004 3.12499 D112 -0.01040 0.00000 0.00002 0.00000 0.00002 -0.01038 D113 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13883 -0.00000 -0.00000 0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13989 -0.00000 -0.00000 -0.00001 -0.00001 -3.13990 D119 3.13432 0.00000 0.00002 0.00000 0.00002 3.13434 D120 -0.00452 -0.00000 0.00001 -0.00000 0.00001 -0.00450 D121 0.00272 0.00000 -0.00001 -0.00000 -0.00001 0.00271 D122 3.14155 0.00000 -0.00000 0.00001 0.00000 3.14155 D123 -3.14113 -0.00000 -0.00000 -0.00000 -0.00001 -3.14114 D124 -0.00230 0.00000 -0.00000 0.00001 0.00001 -0.00230 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001670 0.000006 NO RMS Displacement 0.000253 0.000004 NO Predicted change in Energy=-3.995386D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762344 -1.632004 2.627281 2 9 0 -3.562797 -1.020809 1.750626 3 9 0 -6.953446 -0.906752 -1.481904 4 8 0 -0.769971 0.276391 -1.202771 5 7 0 -2.139930 1.986255 0.764380 6 7 0 1.556597 -1.067981 0.257524 7 7 0 -1.855849 2.696819 -0.348811 8 7 0 -3.727010 3.486710 0.631512 9 7 0 8.614442 0.926231 -1.746610 10 6 0 -1.498114 -0.215919 -0.101215 11 6 0 -0.872922 -1.582103 0.305616 12 6 0 -1.383075 0.793778 1.068884 13 6 0 -2.971832 -0.418795 -0.466369 14 6 0 -0.802347 -2.536034 -0.888136 15 6 0 0.489605 -1.405251 0.914502 16 6 0 -3.934405 -0.804905 0.467202 17 6 0 -3.417778 -0.207141 -1.772066 18 6 0 2.656299 -0.963718 1.077745 19 6 0 -5.274470 -0.975589 0.157917 20 6 0 -4.752241 -0.367166 -2.134443 21 6 0 -3.261968 2.459246 1.325456 22 6 0 2.412363 -1.232882 2.402216 23 6 0 -5.660192 -0.749009 -1.156736 24 6 0 3.943480 -0.572001 0.491286 25 6 0 -2.836433 3.585066 -0.383141 26 6 0 5.139933 -0.644681 1.221651 27 6 0 3.983585 -0.109781 -0.833456 28 6 0 6.342952 -0.258873 0.652328 29 6 0 5.181192 0.277186 -1.414685 30 6 0 6.368522 0.205568 -0.671733 31 6 0 7.606317 0.602588 -1.264119 32 1 0 -1.530589 -2.008552 1.069890 33 1 0 -0.332741 1.063951 1.200362 34 1 0 -1.767389 0.383398 2.001275 35 1 0 -0.134292 -2.135177 -1.651878 36 1 0 -1.794235 -2.675020 -1.326218 37 1 0 -0.424224 -3.510903 -0.569557 38 1 0 -0.986067 1.225931 -1.277191 39 1 0 -2.686499 0.085285 -2.517394 40 1 0 -5.988641 -1.272198 0.917347 41 1 0 -5.088564 -0.200907 -3.152097 42 1 0 -3.688348 2.036529 2.224106 43 1 0 3.095706 -1.208470 3.239745 44 1 0 -2.900484 4.328528 -1.165575 45 1 0 5.137455 -1.016513 2.241235 46 1 0 3.058265 -0.056549 -1.396968 47 1 0 7.264454 -0.319452 1.222309 48 1 0 5.204939 0.636494 -2.438545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455214 0.000000 3 F 8.771819 4.686017 0.000000 4 O 4.545246 4.266750 6.301834 0.000000 5 N 4.998539 3.469822 6.048572 2.944505 0.000000 6 N 2.562168 5.332895 8.687487 3.058221 4.821781 7 N 5.869477 4.598050 6.344693 2.786906 1.350850 8 N 7.094972 4.647269 5.846274 4.734429 2.188114 9 N 9.345102 12.818221 15.677661 9.422594 11.094379 10 C 3.815712 2.887919 5.669586 1.409250 2.451684 11 C 2.840196 3.104599 6.373704 2.395795 3.814310 12 C 3.593861 2.916965 6.358251 2.409150 1.444837 13 C 4.998662 2.372071 4.137954 2.423585 2.826849 14 C 3.952681 4.108412 6.390864 2.830155 4.997103 15 C 1.749119 4.155581 7.835194 2.982833 4.294101 16 C 5.235407 1.353471 3.594996 3.737867 3.331521 17 C 6.233611 3.618348 3.615882 2.751141 3.588515 18 C 2.536677 6.255652 9.944961 4.298599 5.639535 19 C 6.555286 2.338502 2.347916 4.869234 4.354959 20 C 7.394896 4.115311 2.358446 4.140127 4.556966 21 C 5.884570 3.518814 5.730465 4.167354 1.340708 22 C 1.712458 6.014323 10.144512 5.039949 5.811086 23 C 7.506493 3.595232 1.342805 4.996781 4.854338 24 C 3.975639 7.624406 11.079194 5.079983 6.605084 25 C 7.016527 5.127830 6.191406 3.986149 2.087610 26 C 4.702540 8.726900 12.394664 6.453926 7.754181 27 C 4.966916 8.028408 10.985186 4.783495 6.666625 28 C 6.076932 9.995532 13.482169 7.370317 8.775673 29 C 6.285596 9.389427 12.192444 5.954936 7.827393 30 C 6.759393 10.295772 13.392852 7.158569 8.810620 31 C 8.183908 11.682175 14.639407 8.382862 10.050804 32 H 2.797284 2.359853 6.093685 3.311267 4.052545 33 H 3.240907 3.883591 7.410261 2.566412 2.075249 34 H 3.294432 2.293058 6.379045 3.357410 2.058603 35 H 4.400948 4.957166 6.931002 2.534057 5.181418 36 H 4.822254 3.915506 5.456049 3.126528 5.120312 37 H 3.893325 4.629736 7.088351 3.855398 5.911158 38 H 5.144865 4.566734 6.340337 0.976659 2.465260 39 H 6.427385 4.495257 4.501469 2.331916 3.831771 40 H 6.973460 2.577260 2.611667 5.841878 5.045146 41 H 8.347597 5.199701 2.601067 4.762134 5.368139 42 H 5.781811 3.096330 5.749633 4.833062 2.128597 43 H 2.449300 6.825566 11.107225 6.073238 6.614044 44 H 7.958015 6.128482 6.628328 4.578240 3.128804 45 H 4.435025 8.714075 12.651628 6.959199 8.009871 46 H 4.893658 7.394295 10.048105 3.847591 5.988798 47 H 6.780425 10.862798 14.484694 8.413562 9.693730 48 H 7.109523 9.857433 12.293214 6.111985 8.125742 6 7 8 9 10 6 N 0.000000 7 N 5.117240 0.000000 8 N 6.985813 2.255262 0.000000 9 N 7.603066 10.710547 12.826651 0.000000 10 C 3.191545 2.945050 4.383415 10.309007 0.000000 11 C 2.483786 4.438873 5.826225 10.025640 1.556546 12 C 3.572972 2.419698 3.596833 10.387248 1.549791 13 C 4.631645 3.311539 4.126573 11.734133 1.531778 14 C 3.005384 5.365024 6.865597 10.069766 2.546816 15 C 1.297630 4.891225 6.464612 8.861733 2.529271 16 C 5.501297 4.153112 4.299763 12.859679 2.570120 17 C 5.441018 3.591414 4.417843 12.085507 2.544981 18 C 1.375856 5.982814 7.794361 6.859181 4.382727 19 C 6.832418 5.042849 4.746687 14.147298 3.860715 20 C 6.783368 4.578818 4.853242 13.434713 3.840083 21 C 6.066332 2.199269 1.324199 12.362720 3.507575 22 C 2.315002 6.420929 7.943667 7.767903 4.753231 23 C 7.360972 5.196104 4.987618 14.384698 4.326800 24 C 2.449052 6.709930 8.679241 5.391731 5.485325 25 C 6.431175 1.323520 1.353633 11.834314 4.039562 26 C 3.734839 7.910305 9.799966 4.832241 6.782144 27 C 2.828190 6.496989 8.633317 4.832391 5.531407 28 C 4.870289 8.772612 10.744020 3.509850 7.877308 29 C 4.212298 7.517357 9.687314 3.509792 6.825063 30 C 5.063603 8.599470 10.695051 2.592079 7.898551 31 C 6.457965 9.734278 11.847189 1.163555 9.214823 32 H 3.327962 4.925345 5.934168 10.930109 2.141512 33 H 3.000613 2.717729 4.208850 9.421024 2.165702 34 H 4.024432 3.298885 3.917513 11.050961 2.202761 35 H 2.764747 5.292440 7.051745 9.269387 2.819241 36 H 4.039663 5.460382 6.747980 11.022082 2.763240 37 H 3.252012 6.374487 7.830552 10.137608 3.497070 38 H 3.752669 1.944716 4.033242 9.616649 1.929779 39 H 5.199428 3.494687 4.750575 11.358369 2.709410 40 H 7.576786 5.868238 5.276730 15.005992 4.724196 41 H 7.519008 5.167753 5.456009 13.820933 4.711628 42 H 6.404286 3.227063 2.154269 12.975284 3.908678 43 H 3.358904 7.255818 8.683147 7.738032 5.766311 44 H 7.142345 2.102580 2.149727 12.021096 4.873552 45 H 4.093935 8.330874 10.072187 5.636187 7.082287 46 H 2.452620 5.729588 7.918925 5.653248 4.739722 47 H 5.837014 9.733767 11.646810 3.491228 8.862563 48 H 4.846073 7.646348 9.865530 3.491051 7.149869 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520848 2.520215 0.000000 14 C 1.529709 3.905742 3.060597 0.000000 15 C 1.502829 2.892489 3.855054 2.489440 0.000000 16 C 3.162724 3.070356 1.395414 3.826687 4.486909 17 C 3.561401 3.634948 1.395890 3.611863 4.890884 18 C 3.665240 4.405158 5.861492 4.277745 2.217242 19 C 4.445594 4.370752 2.449876 4.850680 5.829373 20 C 4.741211 4.791698 2.440285 4.675354 6.152287 21 C 4.804178 2.523857 3.402637 5.991874 5.401622 22 C 3.912899 4.504495 6.154760 4.781107 2.437212 23 C 5.074493 5.062341 2.795161 5.183074 6.522321 24 C 4.924683 5.529120 6.982988 5.318187 3.578082 25 C 5.570404 3.465821 4.007014 6.469960 6.135932 26 C 6.154047 6.681477 8.288617 6.583244 4.722114 27 C 5.201046 5.765099 6.971950 5.366083 4.116006 28 C 7.344384 7.808527 9.383084 7.655964 5.970309 29 C 6.562674 7.037372 8.237446 6.632813 5.501518 30 C 7.522599 7.966367 9.363452 7.680142 6.298615 31 C 8.895754 9.289168 10.657245 8.983204 7.708787 32 H 1.094760 2.806210 2.639053 2.154631 2.114072 33 H 2.844990 1.092467 3.455623 4.188347 2.618191 34 H 2.745638 1.088789 2.860675 4.219370 3.078045 35 H 2.164081 4.188172 3.521794 1.091003 2.740136 36 H 2.169370 4.235342 2.686378 1.093194 3.442246 37 H 2.165070 4.704696 4.007753 1.093086 2.733365 38 H 3.225390 2.418356 2.702929 3.786489 3.728839 39 H 3.746816 3.881014 2.131248 3.616051 4.907875 40 H 5.161477 5.049996 3.426967 5.635130 6.479612 41 H 5.624511 5.704097 3.426538 5.380520 7.007398 42 H 4.970083 2.862385 3.712231 6.238860 5.569219 43 H 4.949618 5.364803 7.153592 5.830664 3.498177 44 H 6.419578 4.448573 4.799068 7.183409 6.978226 45 H 6.339648 6.867960 8.570234 6.883542 4.849108 46 H 4.547564 5.150630 6.112226 4.616393 3.709434 47 H 8.285619 8.720239 10.375117 8.627890 6.868208 48 H 7.028014 7.465168 8.477187 6.968227 6.135635 16 17 18 19 20 16 C 0.000000 17 C 2.374562 0.000000 18 C 6.620828 6.751906 0.000000 19 C 1.385845 2.786154 7.983942 0.000000 20 C 2.762069 1.392019 8.096943 2.428542 0.000000 21 C 3.441432 4.090054 6.841340 4.148664 4.709610 22 C 6.648977 7.243432 1.373382 8.011896 8.524218 23 C 2.370367 2.387608 8.614118 1.388680 1.387836 24 C 7.881364 7.709994 1.467723 9.232802 9.085812 25 C 4.604396 4.080184 7.279816 5.199649 4.728374 26 C 9.107056 9.076794 2.508173 10.473816 10.449664 27 C 8.054159 7.461276 2.478626 9.351152 8.835920 28 C 10.293516 10.057445 3.777459 11.650005 11.440329 29 C 9.370514 8.620010 3.758609 10.647226 9.980298 30 C 10.414823 9.856608 4.267143 11.732124 11.231159 31 C 11.754436 11.065457 5.695641 13.054789 12.427061 32 H 2.755055 3.857885 4.315295 3.989405 4.831246 33 H 4.123364 4.468608 3.613977 5.446752 5.718479 34 H 2.908849 4.160603 4.715575 4.188608 5.155274 35 H 4.549833 3.809599 4.075605 5.571484 4.968318 36 H 3.360656 2.987491 5.339929 4.147621 3.837867 37 H 4.551776 4.617600 4.323353 5.521044 5.573480 38 H 3.982449 2.865626 4.858716 5.029576 4.178147 39 H 3.355223 1.084341 6.524639 3.870445 2.149106 40 H 2.154270 3.869964 8.651929 1.083859 3.414848 41 H 3.846585 2.167037 8.857558 3.404539 1.084608 42 H 3.349776 4.590931 7.111270 3.982182 5.089849 43 H 7.567847 8.279273 2.219735 8.922541 9.548820 44 H 5.485169 4.605184 7.994885 5.959958 5.139771 45 H 9.246113 9.484390 2.740918 10.618384 10.833941 46 H 7.275479 6.488644 2.666221 8.526241 7.851392 47 H 11.234780 11.094546 4.655219 12.601113 12.476819 48 H 9.697865 8.689485 4.628233 10.915972 10.012254 21 22 23 24 25 21 C 0.000000 22 C 6.854871 0.000000 23 C 4.712288 8.835520 0.000000 24 C 7.861475 2.536284 9.745656 0.000000 25 C 2.089941 7.649881 5.230322 8.000815 0.000000 26 C 8.957515 3.029745 11.059398 1.403643 9.169979 27 C 7.984914 3.768245 9.670344 1.403638 7.769641 28 C 10.004787 4.411387 12.148596 2.425169 10.005456 29 C 9.140937 4.951309 10.892898 2.426062 8.734327 30 C 10.090301 5.212437 12.076274 2.799653 9.809969 31 C 11.325754 6.617260 13.335614 4.228177 10.895977 32 H 4.798355 4.233630 4.857770 5.688927 5.924954 33 H 3.246979 3.775644 6.101186 4.633054 3.889984 34 H 2.645684 4.499271 5.138997 5.983885 4.132671 35 H 6.305205 4.871885 5.718583 4.864658 6.452320 36 H 5.962072 5.803140 4.322484 6.375530 6.415937 37 H 6.876522 4.697557 5.948798 5.370230 7.497084 38 H 3.670772 5.579707 5.075662 5.537193 3.128689 39 H 4.553499 7.206838 3.374950 7.310321 4.101949 40 H 4.639502 8.531310 2.164122 9.965884 5.934703 41 H 5.519180 9.390381 2.146774 9.746269 5.203153 42 H 1.080769 6.923831 4.803902 8.249357 3.149835 43 H 7.585292 1.081207 9.808460 2.945817 8.443550 44 H 3.135303 8.478488 5.779052 8.579057 1.081223 45 H 9.136184 2.738404 11.322850 2.164598 9.573126 46 H 7.327085 4.029237 8.749211 2.148208 7.002619 47 H 10.887486 5.076350 13.148796 3.409844 10.947631 48 H 9.443444 5.892878 11.027861 3.411107 8.808088 26 27 28 29 30 26 C 0.000000 27 C 2.418000 0.000000 28 C 1.385724 2.792202 0.000000 29 C 2.793172 1.386302 2.430964 0.000000 30 C 2.411899 2.411125 1.403387 1.402448 0.000000 31 C 3.717228 3.717139 2.451729 2.451487 1.428524 32 H 6.810216 6.134670 8.076409 7.513037 8.386390 33 H 5.733239 4.913729 6.827523 6.153124 7.010598 34 H 7.026795 6.430601 8.246805 7.743568 8.565608 35 H 6.188392 4.661433 7.126329 5.842100 6.980427 36 H 7.661370 6.340857 8.715859 7.574954 8.680826 37 H 6.510261 5.573694 7.606797 6.817958 7.743643 38 H 6.875411 5.165120 7.722836 6.241323 7.449678 39 H 8.704386 6.882130 9.575832 7.946908 9.241988 40 H 11.150405 10.191262 12.375995 11.515387 12.546253 41 H 11.133227 9.364202 12.048093 10.426652 11.729546 42 H 9.280751 8.533106 10.409915 9.747043 10.624450 43 H 2.927358 4.311196 4.259233 5.312264 5.292493 44 H 9.750895 8.197518 10.478078 9.043723 10.156631 45 H 1.085272 3.406949 2.133510 3.878314 3.390337 46 H 3.396528 1.084710 3.876817 2.149073 3.398893 47 H 2.149270 3.877399 1.085225 3.413164 2.160030 48 H 3.878488 2.150567 3.413246 1.085336 2.158993 31 32 33 34 35 31 C 0.000000 32 H 9.785127 0.000000 33 H 8.325573 3.300324 0.000000 34 H 9.928605 2.577786 1.778434 0.000000 35 H 8.219656 3.061650 4.290580 4.728187 0.000000 36 H 9.955749 2.501003 4.743361 4.519607 1.775639 37 H 9.049465 2.483724 4.906146 4.855806 1.774288 38 H 8.614974 4.033259 2.567361 3.473999 3.487543 39 H 10.381732 4.311483 4.507735 4.620823 3.491895 40 H 13.895917 4.521030 6.125920 4.662067 6.451283 41 H 12.859629 5.809641 6.569750 6.158641 5.526017 42 H 11.907701 4.727665 3.640612 2.544126 6.712503 43 H 6.626487 5.172138 4.590993 5.264745 5.934614 44 H 11.148327 6.858025 4.780003 5.184293 7.047538 45 H 4.583042 6.842441 5.944306 7.049411 6.648236 46 H 4.597487 5.563567 4.415944 5.918492 3.818127 47 H 2.673827 8.957068 7.722153 9.092578 8.142435 48 H 2.673396 8.041935 6.640049 8.269789 6.066992 36 37 38 39 40 36 H 0.000000 37 H 1.774307 0.000000 38 H 3.984088 4.822241 0.000000 39 H 3.135972 4.673812 2.393877 0.000000 40 H 4.959288 6.179435 6.006863 4.954225 0.000000 41 H 4.506404 6.275480 4.730921 2.500934 4.303275 42 H 6.196060 7.016627 4.496496 5.224258 4.236348 43 H 6.849109 5.674671 6.556667 8.261497 9.376724 44 H 7.092198 8.242801 3.647404 4.458510 6.726322 45 H 7.970300 6.712288 7.409817 9.223489 11.207500 46 H 5.514358 4.974424 4.244493 5.854723 9.417025 47 H 9.700697 8.515393 8.758241 10.638169 13.290796 48 H 7.822520 7.237506 6.326510 7.911057 11.840665 41 42 43 44 45 41 H 0.000000 42 H 5.989180 0.000000 43 H 10.433268 7.588473 0.000000 44 H 5.408303 4.167005 9.274669 0.000000 45 H 11.589853 9.338959 2.280923 10.236419 0.000000 46 H 8.334995 7.937880 4.777805 7.401968 4.298962 47 H 13.105209 11.248027 4.715809 11.429421 2.459315 48 H 10.352130 10.138587 6.332118 8.997191 4.963600 46 47 48 46 H 0.000000 47 H 4.962031 0.000000 48 H 2.484633 4.307816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865463 0.0627949 0.0601812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0755160042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0212633008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000005 -0.000019 -0.000002 Rot= 1.000000 -0.000016 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2116 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1465 487. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298543 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001704 0.000003176 -0.000004053 2 9 0.000000608 -0.000001206 0.000001176 3 9 0.000004566 0.000001231 0.000004935 4 8 0.000002420 0.000000200 0.000003447 5 7 0.000011561 0.000001119 0.000002416 6 7 0.000003340 0.000002879 -0.000002727 7 7 0.000004799 0.000001637 -0.000000235 8 7 0.000003045 0.000000302 0.000010621 9 7 0.000001655 0.000003081 -0.000005591 10 6 0.000003045 -0.000000648 -0.000000984 11 6 -0.000001859 0.000001184 -0.000001538 12 6 -0.000001127 0.000002164 0.000002436 13 6 -0.000000741 0.000000823 -0.000000759 14 6 -0.000000235 -0.000003029 -0.000005996 15 6 -0.000002338 -0.000005112 0.000006858 16 6 -0.000007137 -0.000002467 0.000002546 17 6 -0.000003055 0.000001432 0.000000080 18 6 -0.000006547 -0.000001120 -0.000003584 19 6 0.000009237 -0.000000017 0.000009185 20 6 -0.000000437 0.000001084 0.000004022 21 6 -0.000012597 -0.000000632 -0.000001944 22 6 0.000006093 -0.000003618 -0.000001185 23 6 -0.000008400 0.000001533 -0.000006425 24 6 0.000004041 -0.000000176 0.000000572 25 6 -0.000005890 -0.000006065 0.000006472 26 6 0.000002588 -0.000001061 -0.000000649 27 6 -0.000000156 0.000003248 -0.000010935 28 6 0.000000772 -0.000002046 0.000002153 29 6 -0.000002889 0.000000310 -0.000001378 30 6 0.000001024 0.000002929 -0.000007813 31 6 -0.000006001 -0.000002708 0.000001481 32 1 0.000001787 -0.000001251 -0.000001762 33 1 0.000000466 -0.000001712 0.000000522 34 1 0.000001389 -0.000000896 0.000000518 35 1 -0.000000549 0.000001010 -0.000001275 36 1 0.000000500 0.000001272 0.000000194 37 1 -0.000000815 0.000001634 -0.000001214 38 1 -0.000001891 0.000001181 0.000000628 39 1 -0.000000646 0.000001323 0.000002148 40 1 -0.000001277 -0.000000922 0.000001318 41 1 -0.000002222 0.000001993 0.000001566 42 1 0.000002168 0.000000329 0.000003642 43 1 0.000002090 -0.000003110 -0.000002319 44 1 0.000000894 -0.000000249 0.000004171 45 1 0.000000744 -0.000000953 -0.000004100 46 1 0.000000310 0.000000678 0.000000057 47 1 0.000000838 -0.000000707 -0.000003758 48 1 -0.000001466 0.000001950 -0.000002939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012597 RMS 0.000003555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007650 RMS 0.000001622 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.83D-09 DEPred=-4.00D-09 R= 9.59D-01 Trust test= 9.59D-01 RLast= 1.15D-03 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00286 0.00375 0.00619 0.00687 Eigenvalues --- 0.01005 0.01025 0.01339 0.01351 0.01519 Eigenvalues --- 0.01809 0.01849 0.01856 0.02048 0.02060 Eigenvalues --- 0.02121 0.02128 0.02133 0.02165 0.02167 Eigenvalues --- 0.02179 0.02186 0.02197 0.02198 0.02201 Eigenvalues --- 0.02223 0.02230 0.02244 0.02251 0.02262 Eigenvalues --- 0.02426 0.02479 0.02511 0.02751 0.03612 Eigenvalues --- 0.04039 0.04906 0.05050 0.05159 0.05596 Eigenvalues --- 0.05654 0.05690 0.05923 0.06642 0.06695 Eigenvalues --- 0.07256 0.07862 0.08574 0.09189 0.12765 Eigenvalues --- 0.14919 0.15681 0.15946 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16050 0.16141 0.16283 0.16489 0.17042 Eigenvalues --- 0.17535 0.19203 0.20368 0.21960 0.22220 Eigenvalues --- 0.22722 0.22745 0.23496 0.23870 0.24256 Eigenvalues --- 0.24533 0.24792 0.24925 0.24996 0.25066 Eigenvalues --- 0.25148 0.25204 0.25817 0.26016 0.27330 Eigenvalues --- 0.27489 0.28645 0.29438 0.30625 0.31783 Eigenvalues --- 0.32531 0.33139 0.34120 0.34251 0.34453 Eigenvalues --- 0.34459 0.34574 0.34724 0.34863 0.35340 Eigenvalues --- 0.35343 0.35392 0.35418 0.35476 0.35522 Eigenvalues --- 0.35598 0.35887 0.35913 0.36109 0.36209 Eigenvalues --- 0.37307 0.41314 0.41558 0.42231 0.42555 Eigenvalues --- 0.42952 0.43196 0.44828 0.45312 0.46181 Eigenvalues --- 0.46533 0.46817 0.47390 0.47531 0.48030 Eigenvalues --- 0.48360 0.49129 0.49347 0.51911 0.52055 Eigenvalues --- 0.53141 0.53443 0.56018 0.57642 0.61139 Eigenvalues --- 0.64052 0.67818 1.27090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.00749504D-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: 1.33374 -0.33374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011201 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 3.30536 -0.00000 -0.00001 -0.00001 -0.00002 3.30533 R2 3.23608 0.00000 0.00000 0.00001 0.00001 3.23608 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00001 2.55768 R4 2.53753 -0.00001 0.00001 -0.00000 0.00000 2.53753 R5 2.66310 -0.00000 0.00001 0.00000 0.00001 2.66311 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00001 0.00000 0.00001 2.55274 R8 2.73035 -0.00000 0.00000 -0.00000 -0.00000 2.73035 R9 2.53357 0.00001 -0.00000 0.00001 0.00001 2.53358 R10 2.45217 0.00000 0.00000 0.00000 0.00001 2.45217 R11 2.59999 -0.00000 -0.00000 -0.00000 -0.00001 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50237 -0.00001 0.00000 -0.00001 -0.00000 2.50237 R14 2.55800 0.00000 -0.00000 -0.00000 -0.00000 2.55799 R15 2.19880 0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94145 -0.00000 -0.00001 -0.00001 -0.00002 2.94143 R17 2.92868 0.00000 0.00000 0.00000 0.00001 2.92869 R18 2.89464 0.00001 0.00000 0.00001 0.00001 2.89465 R19 2.89073 0.00000 0.00000 0.00001 0.00001 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00001 2.83994 R21 2.06880 -0.00000 0.00000 -0.00000 0.00000 2.06880 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63695 0.00000 0.00001 0.00001 0.00001 2.63696 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06584 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61887 -0.00001 0.00000 -0.00001 -0.00001 2.61886 R30 2.63054 0.00000 0.00000 0.00000 0.00001 2.63054 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77360 0.00000 0.00000 0.00001 0.00001 2.77360 R34 2.62423 0.00001 -0.00000 0.00001 0.00001 2.62423 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00001 2.62262 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65249 0.00001 -0.00000 0.00001 0.00001 2.65250 R42 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04322 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R44 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05087 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65202 0.00000 0.00000 0.00000 0.00001 2.65202 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 -0.00000 0.00000 -0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69952 -0.00000 0.00000 -0.00000 -0.00000 2.69952 A1 1.56213 0.00000 0.00000 0.00000 0.00001 1.56213 A2 1.85968 -0.00000 -0.00001 -0.00000 -0.00001 1.85967 A3 2.09168 0.00000 0.00000 -0.00000 0.00000 2.09168 A4 1.91271 0.00000 -0.00000 0.00000 0.00000 1.91271 A5 2.26708 -0.00000 -0.00001 -0.00001 -0.00002 2.26706 A6 1.95529 -0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79116 -0.00000 0.00000 -0.00001 -0.00001 1.79115 A8 1.79071 -0.00000 0.00000 -0.00000 -0.00000 1.79071 A9 1.87904 -0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90097 -0.00000 -0.00000 -0.00001 -0.00001 1.90096 A11 1.93589 0.00000 -0.00000 0.00002 0.00001 1.93590 A12 1.92269 0.00000 -0.00000 -0.00000 -0.00001 1.92269 A13 1.90974 -0.00000 0.00001 0.00000 0.00001 1.90974 A14 1.91525 -0.00000 0.00001 -0.00000 0.00000 1.91525 A15 1.94110 0.00000 0.00000 0.00001 0.00001 1.94112 A16 1.94632 -0.00000 0.00001 -0.00001 0.00000 1.94632 A17 1.85779 -0.00000 0.00000 0.00000 0.00000 1.85779 A18 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A19 1.90667 -0.00000 -0.00000 -0.00000 -0.00001 1.90667 A20 1.88352 0.00000 -0.00001 -0.00000 -0.00001 1.88351 A21 1.91740 -0.00000 0.00001 -0.00000 0.00000 1.91741 A22 1.90169 0.00000 0.00000 0.00001 0.00001 1.90170 A23 1.88248 -0.00000 -0.00000 -0.00001 -0.00001 1.88247 A24 1.90006 -0.00000 -0.00000 -0.00000 -0.00000 1.90006 A25 1.95497 0.00000 -0.00001 -0.00000 -0.00001 1.95496 A26 1.90658 -0.00000 0.00000 0.00000 0.00001 1.90659 A27 2.14222 -0.00000 -0.00000 -0.00001 -0.00001 2.14220 A28 2.10629 0.00000 0.00000 0.00001 0.00001 2.10629 A29 2.03463 -0.00000 0.00000 -0.00000 0.00000 2.03463 A30 1.92348 0.00000 -0.00001 0.00000 -0.00000 1.92348 A31 1.92853 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92269 -0.00000 0.00000 -0.00001 -0.00000 1.92269 A33 1.89839 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12100 0.00000 0.00000 0.00001 0.00002 2.12101 A38 2.17846 -0.00000 -0.00001 -0.00001 -0.00002 2.17845 A39 2.08191 0.00000 0.00000 -0.00000 0.00000 2.08191 A40 2.04594 -0.00000 -0.00000 0.00000 0.00000 2.04594 A41 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05826 -0.00000 -0.00000 -0.00000 -0.00001 2.05825 A44 2.09276 0.00000 0.00000 0.00000 0.00001 2.09276 A45 2.00215 0.00000 -0.00000 0.00000 0.00000 2.00216 A46 2.07486 0.00000 -0.00000 0.00000 0.00000 2.07486 A47 2.20609 -0.00000 0.00000 -0.00001 -0.00000 2.20609 A48 2.04853 0.00000 -0.00000 0.00000 0.00000 2.04853 A49 2.11120 0.00000 -0.00000 0.00001 0.00000 2.11120 A50 2.12345 -0.00000 0.00000 -0.00001 -0.00001 2.12345 A51 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 0.00000 2.12222 A53 2.09475 -0.00000 0.00000 -0.00000 0.00000 2.09475 A54 1.92659 0.00000 -0.00000 -0.00000 -0.00000 1.92659 A55 2.14142 0.00000 0.00001 0.00000 0.00001 2.14143 A56 2.21514 -0.00000 -0.00001 -0.00000 -0.00001 2.21513 A57 1.92151 -0.00000 -0.00000 -0.00001 -0.00001 1.92150 A58 2.10881 0.00000 0.00000 0.00000 0.00000 2.10881 A59 2.25281 0.00000 0.00000 0.00000 0.00001 2.25281 A60 2.06871 -0.00000 -0.00000 -0.00000 -0.00001 2.06870 A61 2.08496 0.00000 -0.00000 0.00000 0.00000 2.08496 A62 2.12952 -0.00000 0.00000 -0.00000 0.00000 2.12952 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07577 0.00000 -0.00000 0.00000 0.00000 2.07577 A66 2.00340 0.00001 -0.00000 0.00001 0.00001 2.00341 A67 2.12249 -0.00000 0.00000 -0.00001 -0.00001 2.12248 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10809 -0.00000 0.00000 -0.00000 0.00000 2.10809 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 -0.00000 0.00000 -0.00000 2.07528 A72 2.10866 -0.00000 -0.00000 -0.00000 -0.00000 2.10866 A73 2.07384 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A74 2.10068 0.00000 -0.00000 0.00001 0.00000 2.10069 A75 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10116 0.00000 -0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A78 2.08865 -0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10229 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09588 0.00000 -0.00000 0.00000 -0.00000 2.09588 A82 2.09325 -0.00000 0.00000 -0.00000 0.00000 2.09325 A83 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14166 0.00000 0.00000 0.00001 0.00002 3.14168 A85 3.14131 -0.00000 0.00002 -0.00003 -0.00001 3.14130 D1 0.00517 -0.00000 0.00003 -0.00010 -0.00007 0.00510 D2 -3.12670 -0.00000 0.00001 -0.00005 -0.00004 -3.12674 D3 -0.00435 0.00000 -0.00003 0.00009 0.00007 -0.00429 D4 3.12622 0.00000 -0.00000 0.00005 0.00005 3.12626 D5 -2.85330 -0.00000 0.00000 -0.00005 -0.00005 -2.85334 D6 -0.76869 -0.00000 -0.00000 -0.00006 -0.00006 -0.76875 D7 1.34096 -0.00000 -0.00000 -0.00006 -0.00006 1.34090 D8 3.00653 -0.00000 -0.00003 -0.00006 -0.00009 3.00644 D9 0.01300 -0.00000 0.00001 0.00001 0.00002 0.01302 D10 -1.01140 0.00000 0.00000 0.00003 0.00003 -1.01137 D11 1.06872 0.00000 0.00001 0.00003 0.00004 1.06876 D12 3.13645 0.00000 0.00001 0.00004 0.00005 3.13649 D13 1.94804 -0.00000 -0.00005 -0.00006 -0.00011 1.94793 D14 -2.25502 -0.00000 -0.00004 -0.00006 -0.00010 -2.25512 D15 -0.18730 -0.00000 -0.00004 -0.00005 -0.00009 -0.18739 D16 -0.02021 -0.00000 0.00000 -0.00007 -0.00007 -0.02028 D17 3.13007 0.00000 0.00001 0.00002 0.00003 3.13010 D18 -2.99424 -0.00000 0.00005 0.00001 0.00006 -2.99418 D19 0.15604 0.00000 0.00005 0.00010 0.00016 0.15619 D20 -0.00441 0.00000 -0.00002 0.00007 0.00005 -0.00435 D21 3.12709 0.00000 -0.00000 0.00003 0.00002 3.12712 D22 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D23 -3.12782 -0.00000 -0.00000 -0.00003 -0.00003 -3.12785 D24 -0.00195 0.00000 -0.00002 0.00005 0.00003 -0.00192 D25 3.13262 -0.00000 -0.00000 -0.00002 -0.00002 3.13260 D26 0.01756 0.00000 -0.00001 0.00009 0.00008 0.01763 D27 -3.13318 -0.00000 -0.00002 -0.00000 -0.00002 -3.13320 D28 -0.00964 -0.00000 0.00002 -0.00009 -0.00007 -0.00970 D29 3.13914 -0.00000 0.00000 -0.00001 -0.00001 3.13912 D30 -0.93738 -0.00000 0.00000 -0.00001 -0.00001 -0.93738 D31 1.22059 -0.00000 0.00000 -0.00000 0.00000 1.22060 D32 -3.01250 -0.00000 -0.00000 -0.00001 -0.00001 -3.01251 D33 -3.00810 0.00000 0.00001 0.00000 0.00001 -3.00809 D34 -0.85013 0.00000 0.00001 0.00001 0.00002 -0.85011 D35 1.19996 0.00000 0.00001 0.00000 0.00001 1.19997 D36 1.16808 0.00000 -0.00000 0.00001 0.00001 1.16809 D37 -2.95713 0.00000 0.00000 0.00002 0.00002 -2.95712 D38 -0.90705 0.00000 -0.00000 0.00001 0.00001 -0.90704 D39 1.23577 0.00000 -0.00000 0.00004 0.00003 1.23580 D40 -0.84535 0.00000 -0.00001 0.00003 0.00002 -0.84533 D41 -2.95568 0.00000 -0.00001 0.00003 0.00002 -2.95566 D42 -2.99017 0.00000 -0.00001 0.00003 0.00002 -2.99016 D43 1.21189 -0.00000 -0.00001 0.00002 0.00000 1.21190 D44 -0.89843 -0.00000 -0.00001 0.00002 0.00000 -0.89843 D45 -0.88649 0.00000 -0.00000 0.00002 0.00002 -0.88646 D46 -2.96760 -0.00000 -0.00001 0.00001 0.00001 -2.96760 D47 1.20525 -0.00000 -0.00001 0.00001 0.00001 1.20526 D48 -3.05779 0.00000 -0.00000 -0.00000 -0.00001 -3.05780 D49 0.07225 0.00000 -0.00001 -0.00001 -0.00002 0.07223 D50 1.15492 -0.00000 -0.00000 -0.00001 -0.00001 1.15491 D51 -1.99823 -0.00000 -0.00001 -0.00001 -0.00002 -1.99825 D52 -0.95660 -0.00000 -0.00001 -0.00000 -0.00001 -0.95661 D53 2.17344 -0.00000 -0.00001 -0.00001 -0.00002 2.17342 D54 1.11572 -0.00000 -0.00001 0.00002 0.00001 1.11573 D55 -0.98288 -0.00000 -0.00001 0.00001 0.00001 -0.98287 D56 -3.07506 -0.00000 -0.00001 0.00002 0.00001 -3.07505 D57 -1.05381 0.00000 -0.00002 0.00001 -0.00000 -1.05381 D58 3.13077 0.00000 -0.00001 0.00001 -0.00000 3.13077 D59 1.03859 0.00000 -0.00002 0.00001 -0.00000 1.03859 D60 -3.12187 0.00000 -0.00001 0.00002 0.00001 -3.12186 D61 1.06271 0.00000 -0.00000 0.00002 0.00001 1.06272 D62 -1.02947 0.00000 -0.00001 0.00002 0.00001 -1.02946 D63 1.87903 -0.00000 0.00007 -0.00010 -0.00003 1.87901 D64 -1.25171 -0.00000 0.00005 -0.00005 0.00000 -1.25171 D65 -2.23762 -0.00000 0.00008 -0.00009 -0.00001 -2.23763 D66 0.91482 0.00000 0.00006 -0.00004 0.00002 0.91484 D67 -0.15546 -0.00000 0.00007 -0.00009 -0.00002 -0.15548 D68 2.99699 -0.00000 0.00005 -0.00005 0.00001 2.99699 D69 -0.00756 -0.00000 -0.00000 -0.00000 -0.00001 -0.00757 D70 3.12603 -0.00000 -0.00001 -0.00001 -0.00001 3.12602 D71 -3.13804 0.00000 0.00000 0.00000 0.00000 -3.13804 D72 -0.00444 -0.00000 -0.00000 -0.00001 -0.00001 -0.00445 D73 -3.12824 0.00000 0.00000 0.00000 0.00001 -3.12823 D74 0.01991 0.00000 0.00001 0.00001 0.00001 0.01992 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13256 0.00000 0.00000 0.00000 0.00001 -3.13255 D77 3.13666 -0.00000 -0.00000 -0.00000 -0.00000 3.13665 D78 -0.00259 -0.00000 -0.00000 -0.00000 -0.00000 -0.00259 D79 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D80 -3.13634 0.00000 0.00000 0.00000 0.00000 -3.13633 D81 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D82 -3.14083 0.00000 -0.00000 0.00000 -0.00000 -3.14083 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 -0.00000 -0.00000 -0.00000 -0.00000 -0.00591 D85 0.00295 -0.00000 0.00002 -0.00007 -0.00005 0.00290 D86 -3.12645 -0.00000 -0.00001 -0.00003 -0.00003 -3.12648 D87 3.13058 -0.00000 0.00002 -0.00004 -0.00002 3.13056 D88 0.00118 -0.00000 -0.00001 0.00001 0.00000 0.00118 D89 -2.96803 -0.00000 -0.00016 -0.00003 -0.00019 -2.96822 D90 0.17557 -0.00000 -0.00016 -0.00002 -0.00018 0.17538 D91 0.18805 -0.00000 -0.00016 -0.00006 -0.00022 0.18783 D92 -2.95154 -0.00000 -0.00016 -0.00006 -0.00022 -2.95176 D93 -3.14080 -0.00000 0.00000 -0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D97 3.13901 0.00000 -0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 -0.00000 -0.00000 -0.00000 -0.00001 -0.00251 D99 -0.00253 0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13180 -0.00000 -0.00001 0.00000 -0.00000 -3.13181 D102 0.02231 -0.00000 -0.00001 -0.00000 -0.00002 0.02229 D103 0.00779 0.00000 -0.00001 -0.00000 -0.00001 0.00778 D104 -3.12128 -0.00000 -0.00002 -0.00001 -0.00002 -3.12130 D105 3.13353 0.00000 0.00000 0.00000 0.00000 3.13353 D106 -0.00443 0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00612 0.00000 0.00001 0.00000 0.00001 -0.00611 D108 3.13911 0.00000 0.00001 0.00000 0.00001 3.13912 D109 -0.00425 -0.00000 0.00001 0.00000 0.00001 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13963 D111 3.12499 0.00000 0.00001 0.00000 0.00002 3.12501 D112 -0.01038 0.00000 0.00001 0.00000 0.00001 -0.01037 D113 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 0.00000 -0.00000 -0.00000 -0.00000 -3.13839 D115 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13434 0.00000 0.00001 0.00000 0.00001 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 -0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14155 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00230 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000690 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-2.066998D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762338 -1.631968 2.627269 2 9 0 -3.562768 -1.020847 1.750599 3 9 0 -6.953455 -0.906661 -1.481881 4 8 0 -0.769940 0.276438 -1.202764 5 7 0 -2.139934 1.986255 0.764436 6 7 0 1.556599 -1.067934 0.257526 7 7 0 -1.855901 2.696833 -0.348762 8 7 0 -3.727120 3.486596 0.631563 9 7 0 8.614467 0.926162 -1.746630 10 6 0 -1.498102 -0.215896 -0.101224 11 6 0 -0.872911 -1.582076 0.305586 12 6 0 -1.383060 0.793779 1.068898 13 6 0 -2.971826 -0.418762 -0.466384 14 6 0 -0.802312 -2.536002 -0.888174 15 6 0 0.489607 -1.405228 0.914499 16 6 0 -3.934391 -0.804901 0.467190 17 6 0 -3.417784 -0.207065 -1.772067 18 6 0 2.656303 -0.963707 1.077741 19 6 0 -5.274458 -0.975564 0.157914 20 6 0 -4.752255 -0.367072 -2.134436 21 6 0 -3.262033 2.459141 1.325485 22 6 0 2.412379 -1.232923 2.402205 23 6 0 -5.660193 -0.748937 -1.156731 24 6 0 3.943494 -0.572005 0.491282 25 6 0 -2.836563 3.584994 -0.383100 26 6 0 5.139916 -0.644511 1.221715 27 6 0 3.983635 -0.109973 -0.833528 28 6 0 6.342940 -0.258728 0.652392 29 6 0 5.181250 0.276968 -1.414755 30 6 0 6.368550 0.205519 -0.671739 31 6 0 7.606348 0.602519 -1.264125 32 1 0 -1.530582 -2.008542 1.069847 33 1 0 -0.332726 1.063951 1.200376 34 1 0 -1.767371 0.383369 2.001276 35 1 0 -0.134242 -2.135136 -1.651899 36 1 0 -1.794191 -2.674986 -1.326273 37 1 0 -0.424193 -3.510870 -0.569592 38 1 0 -0.986074 1.225970 -1.277192 39 1 0 -2.686508 0.085377 -2.517391 40 1 0 -5.988626 -1.272194 0.917337 41 1 0 -5.088589 -0.200779 -3.152081 42 1 0 -3.688384 2.036417 2.224145 43 1 0 3.095732 -1.208573 3.239727 44 1 0 -2.900655 4.328456 -1.165533 45 1 0 5.137406 -1.016175 2.241359 46 1 0 3.058338 -0.056869 -1.397087 47 1 0 7.264419 -0.319168 1.222427 48 1 0 5.205024 0.636129 -2.438667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455172 0.000000 3 F 8.771809 4.686014 0.000000 4 O 4.545222 4.266755 6.301864 0.000000 5 N 4.998486 3.469818 6.048545 2.944527 0.000000 6 N 2.562160 5.332861 8.687494 3.058197 4.821761 7 N 5.869450 4.598027 6.344618 2.786924 1.350854 8 N 7.094911 4.647181 5.846075 4.734426 2.188113 9 N 9.345103 12.818210 15.677676 9.422580 11.094430 10 C 3.815694 2.887914 5.669590 1.409256 2.451690 11 C 2.840200 3.104573 6.373715 2.395788 3.814299 12 C 3.593814 2.916969 6.358244 2.409151 1.444837 13 C 4.998653 2.372074 4.137953 2.423605 2.826848 14 C 3.952689 4.108398 6.390915 2.830165 4.997115 15 C 1.749106 4.155545 7.835201 2.982828 4.294085 16 C 5.235383 1.353468 3.594994 3.737886 3.331514 17 C 6.233613 3.618348 3.615883 2.751174 3.588510 18 C 2.536674 6.255626 9.944967 4.298582 5.639532 19 C 6.555263 2.338499 2.347916 4.869254 4.354938 20 C 7.394899 4.115313 2.358445 4.140163 4.556954 21 C 5.884503 3.518733 5.730316 4.167346 1.340711 22 C 1.712462 6.014312 10.144526 5.039953 5.811106 23 C 7.506484 3.595232 1.342805 4.996808 4.854316 24 C 3.975640 7.624389 11.079208 5.079971 6.605104 25 C 7.016488 5.127750 6.191210 3.986142 2.087606 26 C 4.702536 8.726858 12.394667 6.453886 7.754112 27 C 4.966925 8.028425 10.985218 4.783526 6.666765 28 C 6.076928 9.995496 13.482176 7.370283 8.775629 29 C 6.285601 9.389444 12.192479 5.954965 7.827533 30 C 6.759395 10.295764 13.392874 7.158565 8.810670 31 C 8.183908 11.682167 14.639430 8.382857 10.050860 32 H 2.797294 2.359819 6.093685 3.311264 4.052529 33 H 3.240858 3.883594 7.410254 2.566401 2.075257 34 H 3.294370 2.293057 6.379030 3.357406 2.058597 35 H 4.400944 4.957159 6.931069 2.534072 5.181442 36 H 4.822263 3.915506 5.456115 3.126539 5.120330 37 H 3.893333 4.629703 7.088401 3.855405 5.911157 38 H 5.144858 4.566734 6.340319 0.976660 2.465293 39 H 6.427389 4.495254 4.501473 2.331948 3.831771 40 H 6.973437 2.577264 2.611658 5.841899 5.045127 41 H 8.347606 5.199703 2.601069 4.762174 5.368127 42 H 5.781737 3.096270 5.749525 4.833069 2.128607 43 H 2.449305 6.825567 11.107245 6.073253 6.614090 44 H 7.957984 6.128398 6.628100 4.578229 3.128798 45 H 4.435014 8.714006 12.651618 6.959136 8.009717 46 H 4.893668 7.394337 10.048150 3.847670 5.989037 47 H 6.780419 10.862748 14.484694 8.413514 9.693636 48 H 7.109531 9.857469 12.293260 6.112039 8.125953 6 7 8 9 10 6 N 0.000000 7 N 5.117246 0.000000 8 N 6.985795 2.255266 0.000000 9 N 7.603063 10.710645 12.826784 0.000000 10 C 3.191530 2.945043 4.383371 10.309011 0.000000 11 C 2.483781 4.438863 5.826166 10.025626 1.556537 12 C 3.572939 2.419701 3.596824 10.387265 1.549795 13 C 4.631641 3.311503 4.126473 11.734139 1.531783 14 C 3.005381 5.365033 6.865551 10.069720 2.546823 15 C 1.297633 4.891231 6.464579 8.861734 2.529267 16 C 5.501282 4.153076 4.299643 12.859681 2.570122 17 C 5.441032 3.591364 4.417721 12.085525 2.544990 18 C 1.375851 5.982846 7.794380 6.859182 4.382723 19 C 6.832407 5.042792 4.746522 14.147299 3.860714 20 C 6.783386 4.578756 4.853083 13.434735 3.840093 21 C 6.066301 2.199275 1.324197 12.362814 3.507531 22 C 2.315001 6.420983 7.943707 7.767907 4.753248 23 C 7.360976 5.196035 4.987435 14.384709 4.326804 24 C 2.449052 6.709989 8.679299 5.391729 5.485330 25 C 6.431175 1.323521 1.353630 11.834471 4.039517 26 C 3.734851 7.910274 9.799931 4.832245 6.782121 27 C 2.828179 6.497179 8.633513 4.832384 5.531449 28 C 4.870298 8.772608 10.744022 3.509858 7.877291 29 C 4.212290 7.517552 9.687528 3.509782 6.825102 30 C 5.063604 8.599567 10.695167 2.592077 7.898562 31 C 6.457964 9.734382 11.847322 1.163555 9.214833 32 H 3.327957 4.925326 5.934089 10.930098 2.141505 33 H 3.000574 2.717756 4.208880 9.421045 2.165703 34 H 4.024390 3.298884 3.917493 11.050972 2.202755 35 H 2.764737 5.292466 7.051726 9.269327 2.819253 36 H 4.039657 5.460382 6.747921 11.022029 2.763248 37 H 3.252014 6.374490 7.830493 10.137556 3.497071 38 H 3.752671 1.944741 4.033250 9.616686 1.929779 39 H 5.199446 3.494647 4.750482 11.358390 2.709416 40 H 7.576773 5.868185 5.276567 15.005993 4.724198 41 H 7.519036 5.167690 5.455849 13.820963 4.711640 42 H 6.404251 3.227072 2.154260 12.975356 3.908656 43 H 3.358904 7.255902 8.683227 7.738042 5.766340 44 H 7.142355 2.102574 2.149727 12.021286 4.873503 45 H 4.093953 8.330757 10.072051 5.636193 7.082239 46 H 2.452594 5.729886 7.919217 5.653238 4.739798 47 H 5.837028 9.733711 11.646754 3.491242 8.862533 48 H 4.846060 7.646624 9.865833 3.491036 7.149929 11 12 13 14 15 11 C 0.000000 12 C 2.547074 0.000000 13 C 2.520849 2.520223 0.000000 14 C 1.529713 3.905745 3.060621 0.000000 15 C 1.502832 2.892465 3.855058 2.489445 0.000000 16 C 3.162716 3.070361 1.395419 3.826700 4.486896 17 C 3.561416 3.634952 1.395888 3.611912 4.890904 18 C 3.665236 4.405144 5.861495 4.277728 2.217242 19 C 4.445591 4.370748 2.449876 4.850706 5.829363 20 C 4.741229 4.791701 2.440286 4.675411 6.152308 21 C 4.804117 2.523848 3.402550 5.991825 5.401580 22 C 3.912908 4.504508 6.154780 4.781093 2.437213 23 C 5.074501 5.062338 2.795159 5.183119 6.522327 24 C 4.924681 5.529122 6.982997 5.318163 3.578087 25 C 5.570354 3.465812 4.006906 6.469921 6.135919 26 C 6.154056 6.681411 8.288606 6.583270 4.722123 27 C 5.201029 5.765190 6.971985 5.365995 4.116007 28 C 7.344388 7.808478 9.383077 7.655975 5.970316 29 C 6.562659 7.037457 8.237481 6.632730 5.501521 30 C 7.522593 7.966387 9.363467 7.680107 6.298621 31 C 8.895745 9.289189 10.657259 8.983163 7.708791 32 H 1.094760 2.806202 2.639051 2.154632 2.114069 33 H 2.844979 1.092466 3.455629 4.188342 2.618167 34 H 2.745614 1.088788 2.860677 4.219358 3.078005 35 H 2.164083 4.188177 3.521827 1.091002 2.740137 36 H 2.169372 4.235352 2.686406 1.093193 3.442249 37 H 2.165070 4.704687 4.007769 1.093085 2.733365 38 H 3.225386 2.418373 2.702917 3.786494 3.728854 39 H 3.746830 3.881015 2.131242 3.616098 4.907900 40 H 5.161474 5.049995 3.426969 5.635152 6.479600 41 H 5.624534 5.704099 3.426539 5.380586 7.007428 42 H 4.970036 2.862388 3.712184 6.238827 5.569175 43 H 4.949628 5.364839 7.153623 5.830642 3.498178 44 H 6.419527 4.448563 4.798953 7.183366 6.978219 45 H 6.339667 6.867830 8.570205 6.883612 4.849119 46 H 4.547534 5.150796 6.112286 4.616244 3.709431 47 H 8.285630 8.720156 10.375100 8.627928 6.868218 48 H 7.027991 7.465301 8.477238 6.968108 6.135635 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620819 6.751922 0.000000 19 C 1.385842 2.786154 7.983933 0.000000 20 C 2.762074 1.392022 8.096962 2.428544 0.000000 21 C 3.441324 4.089956 6.841343 4.148527 4.709490 22 C 6.648982 7.243462 1.373384 8.011899 8.524247 23 C 2.370368 2.387605 8.614122 1.388684 1.387832 24 C 7.881363 7.710016 1.467727 9.232801 9.085837 25 C 4.604281 4.080044 7.279857 5.199492 4.728201 26 C 9.107034 9.076802 2.508176 10.473798 10.449678 27 C 8.054187 7.461320 2.478633 9.351176 8.835963 28 C 10.293500 10.057456 3.777461 11.649991 11.440346 29 C 9.370543 8.620056 3.758613 10.647251 9.980344 30 C 10.414830 9.856636 4.267146 11.732131 11.231190 31 C 11.754443 11.065483 5.695642 13.054796 12.427092 32 H 2.755039 3.857892 4.315293 3.989394 4.831255 33 H 4.123367 4.468611 3.613963 5.446748 5.718482 34 H 2.908845 4.160600 4.715551 4.188596 5.155270 35 H 4.549856 3.809665 4.075577 5.571521 4.968394 36 H 3.360682 2.987545 5.339912 4.147662 3.837934 37 H 4.551776 4.617647 4.323332 5.521060 5.573537 38 H 3.982446 2.865607 4.858735 5.029564 4.178129 39 H 3.355224 1.084341 6.524659 3.870444 2.149111 40 H 2.154270 3.869965 8.651919 1.083859 3.414847 41 H 3.846590 2.167041 8.857585 3.404541 1.084608 42 H 3.349702 4.590877 7.111262 3.982082 5.089776 43 H 7.567862 8.279311 2.219739 8.922552 9.548856 44 H 5.485047 4.605025 7.994939 5.959788 5.139570 45 H 9.246070 9.484384 2.740918 10.618348 10.833943 46 H 7.275529 6.488707 2.666225 8.526283 7.851450 47 H 11.234752 11.094550 4.655222 12.601090 12.476830 48 H 9.697911 8.689543 4.628237 10.916012 10.012311 21 22 23 24 25 21 C 0.000000 22 C 6.854898 0.000000 23 C 4.712147 8.835535 0.000000 24 C 7.861512 2.536288 9.745668 0.000000 25 C 2.089937 7.649945 5.230139 8.000898 0.000000 26 C 8.957465 3.029727 11.059397 1.403644 9.169971 27 C 7.985073 3.768267 9.670375 1.403640 7.769863 28 C 10.004768 4.411374 12.148598 2.425169 10.005485 29 C 9.141107 4.951324 10.892931 2.426061 8.734569 30 C 10.090384 5.212440 12.076293 2.799653 9.810111 31 C 11.325848 6.617261 13.335632 4.228174 10.896135 32 H 4.798277 4.233640 4.857771 5.688927 5.924887 33 H 3.247007 3.775662 6.101182 4.633057 3.890021 34 H 2.645664 4.499272 5.138987 5.983878 4.132654 35 H 6.305179 4.871861 5.718642 4.864621 6.452308 36 H 5.962017 5.803131 4.322543 6.375505 6.415877 37 H 6.876458 4.697527 5.948840 5.370202 7.497039 38 H 3.670781 5.579750 5.075643 5.537225 3.128691 39 H 4.553425 7.206871 3.374949 7.310348 4.101833 40 H 4.639370 8.531311 2.164123 9.965882 5.934553 41 H 5.519065 9.390417 2.146771 9.746303 5.202975 42 H 1.080768 6.923843 4.803807 8.249378 3.149828 43 H 7.585356 1.081207 9.808482 2.945823 8.443654 44 H 3.135299 8.478562 5.778844 8.579156 1.081223 45 H 9.136041 2.738362 11.322835 2.164598 9.573022 46 H 7.327332 4.029266 8.749257 2.148209 7.002942 47 H 10.887416 5.076329 13.148790 3.409845 10.947605 48 H 9.443690 5.892900 11.027906 3.411106 8.808421 26 27 28 29 30 26 C 0.000000 27 C 2.418004 0.000000 28 C 1.385722 2.792205 0.000000 29 C 2.793172 1.386301 2.430966 0.000000 30 C 2.411899 2.411126 1.403390 1.402447 0.000000 31 C 3.717226 3.717137 2.451731 2.451483 1.428522 32 H 6.810227 6.134655 8.076415 7.513022 8.386386 33 H 5.733158 4.913841 6.827465 6.153226 7.010621 34 H 7.026725 6.430674 8.246752 7.743638 8.565620 35 H 6.188406 4.661323 7.126329 5.841999 6.980378 36 H 7.661391 6.340770 8.715867 7.574870 8.680787 37 H 6.510308 5.573573 7.606824 6.817846 7.743600 38 H 6.875391 5.165229 7.722829 6.241428 7.449724 39 H 8.704399 6.882177 9.575848 7.946957 9.242020 40 H 11.150385 10.191285 12.375979 11.515412 12.546258 41 H 11.133252 9.364250 12.048122 10.426703 11.729587 42 H 9.280685 8.533243 10.409878 9.747188 10.624512 43 H 2.927324 4.311230 4.259210 5.312291 5.292500 44 H 9.750904 8.197763 10.478128 9.043996 10.156801 45 H 1.085271 3.406952 2.133507 3.878313 3.390337 46 H 3.396530 1.084709 3.876819 2.149074 3.398894 47 H 2.149270 3.877403 1.085226 3.413166 2.160033 48 H 3.878489 2.150565 3.413249 1.085337 2.158994 31 32 33 34 35 31 C 0.000000 32 H 9.785119 0.000000 33 H 8.325597 3.300319 0.000000 34 H 9.928619 2.577763 1.778437 0.000000 35 H 8.219602 3.061649 4.290574 4.728177 0.000000 36 H 9.955704 2.501006 4.743362 4.519606 1.775641 37 H 9.049416 2.483716 4.906132 4.855778 1.774289 38 H 8.615021 4.033255 2.567384 3.474011 3.487558 39 H 10.381762 4.311489 4.507736 4.620818 3.491964 40 H 13.895922 4.521020 6.125920 4.662060 6.451315 41 H 12.859669 5.809655 6.569753 6.158636 5.526105 42 H 11.907773 4.727601 3.640637 2.544117 6.712489 43 H 6.626492 5.172148 4.591039 5.264770 5.934582 44 H 11.148517 6.857956 4.780040 5.184276 7.047525 45 H 4.583040 6.842464 5.944150 7.049278 6.648294 46 H 4.597485 5.563540 4.416147 5.918626 3.817943 47 H 2.673829 8.957082 7.722053 9.092491 8.142461 48 H 2.673394 8.041912 6.640206 8.269902 6.066851 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984083 4.822246 0.000000 39 H 3.136016 4.673861 2.393850 0.000000 40 H 4.959325 6.179445 6.006855 4.954225 0.000000 41 H 4.506476 6.275551 4.730903 2.500942 4.303273 42 H 6.196028 7.016573 4.496517 5.224221 4.236245 43 H 6.849093 5.674624 6.556730 8.261538 9.376732 44 H 7.092129 8.242756 3.647397 4.458374 6.726157 45 H 7.970364 6.712402 7.409753 9.223489 11.207461 46 H 5.514217 4.974223 4.244681 5.854790 9.417066 47 H 9.700730 8.515459 8.758207 10.638178 13.290769 48 H 7.822399 7.237343 6.326661 7.911119 11.840704 41 42 43 44 45 41 H 0.000000 42 H 5.989109 0.000000 43 H 10.433310 7.588517 0.000000 44 H 5.408086 4.166998 9.274786 0.000000 45 H 11.589868 9.338800 2.280831 10.236329 0.000000 46 H 8.335054 7.938099 4.777852 7.402316 4.298963 47 H 13.105233 11.247938 4.715771 11.429413 2.459314 48 H 10.352190 10.138803 6.332156 8.997565 4.963600 46 47 48 46 H 0.000000 47 H 4.962033 0.000000 48 H 2.484633 4.307820 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865530 0.0627944 0.0601812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0794952351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0252419557 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000002 0.000004 0.000003 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2782. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1656 1505. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2782. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2481 1002. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 5 cycles NFock= 5 Conv=0.40D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001495 -0.000003501 -0.000000469 2 9 0.000000777 -0.000001321 0.000002847 3 9 0.000005045 0.000001347 0.000004531 4 8 -0.000003698 0.000000416 0.000004568 5 7 0.000008169 -0.000004268 -0.000000439 6 7 0.000001473 -0.000001529 -0.000003670 7 7 0.000000469 -0.000000271 0.000002412 8 7 -0.000003764 -0.000004377 0.000004925 9 7 0.000002003 0.000002445 -0.000005207 10 6 0.000003996 0.000002728 -0.000003718 11 6 -0.000000861 -0.000002635 0.000001488 12 6 -0.000003362 0.000001269 0.000002062 13 6 0.000000880 0.000000328 0.000003080 14 6 0.000000151 0.000000085 -0.000003806 15 6 -0.000001477 0.000001254 0.000000055 16 6 -0.000004128 -0.000000482 -0.000001483 17 6 -0.000002779 0.000001052 0.000000001 18 6 -0.000001645 -0.000002526 -0.000002313 19 6 0.000006758 -0.000000307 0.000007125 20 6 0.000002098 0.000002113 0.000002685 21 6 -0.000004777 0.000005928 0.000003467 22 6 0.000002120 0.000000918 -0.000002104 23 6 -0.000009900 0.000000349 -0.000002764 24 6 0.000001962 0.000000027 -0.000000192 25 6 0.000001150 0.000000534 0.000006473 26 6 0.000000917 -0.000001527 -0.000000932 27 6 0.000000457 0.000002056 -0.000006793 28 6 0.000002306 -0.000001002 -0.000000452 29 6 -0.000002888 0.000001057 -0.000003186 30 6 0.000000331 0.000001491 -0.000004962 31 6 -0.000005442 -0.000001217 0.000000241 32 1 0.000001737 -0.000001271 -0.000002322 33 1 0.000000180 -0.000000971 0.000000362 34 1 0.000002238 -0.000000622 0.000001417 35 1 -0.000000602 0.000000794 -0.000001612 36 1 -0.000000015 0.000001331 -0.000000104 37 1 -0.000000584 0.000001038 -0.000001305 38 1 -0.000001091 -0.000000276 0.000001182 39 1 -0.000000864 0.000001682 0.000001246 40 1 -0.000000899 -0.000000814 0.000001340 41 1 -0.000001980 0.000001951 0.000001798 42 1 0.000002565 -0.000001566 0.000003054 43 1 0.000001284 -0.000002519 -0.000001937 44 1 0.000000016 0.000000102 0.000004151 45 1 0.000001113 -0.000000963 -0.000004092 46 1 -0.000000320 0.000000707 -0.000000494 47 1 0.000000498 -0.000000752 -0.000003925 48 1 -0.000001110 0.000001712 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009900 RMS 0.000002730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006006 RMS 0.000001134 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= -2.06D-09 DEPred=-2.07D-09 R= 9.98D-01 Trust test= 9.98D-01 RLast= 5.51D-04 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00287 0.00376 0.00602 0.00684 Eigenvalues --- 0.00848 0.01026 0.01262 0.01379 0.01519 Eigenvalues --- 0.01808 0.01850 0.01861 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02146 0.02165 0.02168 Eigenvalues --- 0.02180 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02231 0.02244 0.02251 0.02263 Eigenvalues --- 0.02429 0.02482 0.02514 0.02750 0.03964 Eigenvalues --- 0.04477 0.04925 0.05195 0.05558 0.05627 Eigenvalues --- 0.05653 0.05700 0.05980 0.06660 0.06748 Eigenvalues --- 0.07568 0.07873 0.08541 0.09207 0.12766 Eigenvalues --- 0.14875 0.15778 0.15948 0.15999 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16016 Eigenvalues --- 0.16058 0.16125 0.16318 0.16605 0.17030 Eigenvalues --- 0.17492 0.19256 0.20399 0.22002 0.22322 Eigenvalues --- 0.22728 0.22848 0.23443 0.23937 0.24213 Eigenvalues --- 0.24501 0.24820 0.24835 0.24985 0.25007 Eigenvalues --- 0.25173 0.25301 0.25877 0.26164 0.27412 Eigenvalues --- 0.27900 0.28797 0.29497 0.30865 0.31809 Eigenvalues --- 0.32520 0.33153 0.34074 0.34252 0.34453 Eigenvalues --- 0.34461 0.34605 0.34698 0.34843 0.35341 Eigenvalues --- 0.35342 0.35411 0.35417 0.35485 0.35530 Eigenvalues --- 0.35571 0.35886 0.35924 0.36055 0.36199 Eigenvalues --- 0.36966 0.41248 0.41554 0.42280 0.42688 Eigenvalues --- 0.42983 0.44238 0.45054 0.45689 0.46174 Eigenvalues --- 0.46550 0.46857 0.47390 0.47487 0.48128 Eigenvalues --- 0.48269 0.49157 0.49390 0.49890 0.52059 Eigenvalues --- 0.52972 0.53756 0.55930 0.57202 0.60909 Eigenvalues --- 0.63636 0.65537 1.26938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.15133832D-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= 1.21192847D-03 Quartic linear search produced a step of -0.01404. Iteration 1 RMS(Cart)= 0.00010980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00001 -0.00001 3.30532 R2 3.23608 0.00000 -0.00000 0.00000 0.00000 3.23609 R3 2.55768 0.00000 0.00000 0.00000 0.00000 2.55768 R4 2.53753 -0.00001 -0.00000 -0.00001 -0.00001 2.53753 R5 2.66311 -0.00001 -0.00000 -0.00001 -0.00001 2.66310 R6 1.84562 -0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73035 -0.00000 0.00000 -0.00001 -0.00001 2.73034 R9 2.53358 0.00001 -0.00000 0.00001 0.00001 2.53359 R10 2.45217 0.00000 -0.00000 0.00000 0.00000 2.45218 R11 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 0.00000 2.50109 R13 2.50237 -0.00000 0.00000 -0.00001 -0.00001 2.50236 R14 2.55799 0.00000 0.00000 0.00000 0.00000 2.55799 R15 2.19880 0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94143 0.00000 0.00000 0.00000 0.00000 2.94143 R17 2.92869 0.00000 -0.00000 0.00001 0.00000 2.92869 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00001 0.00001 2.89074 R20 2.83994 -0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06880 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00001 0.00001 2.63697 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06584 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61886 -0.00000 0.00000 -0.00001 -0.00001 2.61885 R30 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 -0.00000 0.00000 0.00000 2.59532 R33 2.77360 0.00000 -0.00000 0.00001 0.00001 2.77361 R34 2.62423 0.00000 -0.00000 0.00001 0.00001 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62262 0.00000 0.00000 -0.00000 -0.00000 2.62262 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04236 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 -0.00000 0.00001 0.00001 2.65250 R42 2.04322 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61973 -0.00000 0.00000 -0.00000 -0.00000 2.61973 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65202 0.00000 -0.00000 0.00001 0.00001 2.65203 R48 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69952 -0.00000 0.00000 -0.00001 -0.00001 2.69951 A1 1.56213 -0.00000 -0.00000 0.00000 0.00000 1.56214 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09168 0.00000 -0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26706 -0.00000 0.00000 -0.00001 -0.00001 2.26705 A6 1.95529 -0.00000 -0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00001 -0.00001 1.79115 A8 1.79071 -0.00000 0.00000 -0.00001 -0.00001 1.79070 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90096 -0.00000 0.00000 -0.00001 -0.00001 1.90096 A11 1.93590 -0.00000 -0.00000 -0.00001 -0.00001 1.93589 A12 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A13 1.90974 -0.00000 -0.00000 0.00000 0.00000 1.90974 A14 1.91525 -0.00000 -0.00000 -0.00000 -0.00000 1.91525 A15 1.94112 0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 -0.00000 0.00000 0.00000 1.94633 A17 1.85779 0.00000 -0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90667 -0.00000 0.00000 -0.00001 -0.00001 1.90666 A20 1.88351 0.00000 0.00000 -0.00000 -0.00000 1.88351 A21 1.91741 -0.00000 -0.00000 -0.00001 -0.00001 1.91740 A22 1.90170 0.00000 -0.00000 0.00000 0.00000 1.90170 A23 1.88247 0.00000 0.00000 0.00000 0.00000 1.88247 A24 1.90006 0.00000 0.00000 -0.00000 -0.00000 1.90006 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95496 A26 1.90659 -0.00000 -0.00000 0.00000 0.00000 1.90659 A27 2.14220 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 -0.00000 0.00000 0.00000 2.03463 A30 1.92348 0.00000 0.00000 0.00000 0.00000 1.92348 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92269 -0.00000 0.00000 -0.00001 -0.00001 1.92268 A33 1.89840 0.00000 -0.00000 0.00000 0.00000 1.89840 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 -0.00000 0.00000 0.00000 1.98368 A37 2.12101 0.00000 -0.00000 0.00001 0.00001 2.12102 A38 2.17845 -0.00000 0.00000 -0.00001 -0.00001 2.17844 A39 2.08191 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-3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000658 0.000006 NO RMS Displacement 0.000110 0.000004 NO Predicted change in Energy=-9.244021D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762357 -1.631866 2.627272 2 9 0 -3.562773 -1.020809 1.750604 3 9 0 -6.953426 -0.906654 -1.481909 4 8 0 -0.769947 0.276543 -1.202732 5 7 0 -2.140025 1.986265 0.764496 6 7 0 1.556638 -1.067913 0.257518 7 7 0 -1.856064 2.696861 -0.348709 8 7 0 -3.727400 3.486408 0.631585 9 7 0 8.614559 0.925963 -1.746657 10 6 0 -1.498095 -0.215833 -0.101205 11 6 0 -0.872877 -1.582012 0.305572 12 6 0 -1.383080 0.793832 1.068933 13 6 0 -2.971814 -0.418718 -0.466377 14 6 0 -0.802250 -2.535910 -0.888213 15 6 0 0.489634 -1.405159 0.914501 16 6 0 -3.934385 -0.804869 0.467190 17 6 0 -3.417763 -0.207020 -1.772063 18 6 0 2.656339 -0.963680 1.077733 19 6 0 -5.274444 -0.975543 0.157900 20 6 0 -4.752228 -0.367039 -2.134446 21 6 0 -3.262186 2.459033 1.325533 22 6 0 2.412406 -1.232844 2.402207 23 6 0 -5.660172 -0.748915 -1.156752 24 6 0 3.943545 -0.572026 0.491270 25 6 0 -2.836833 3.584905 -0.383061 26 6 0 5.139953 -0.644502 1.221732 27 6 0 3.983711 -0.110072 -0.833570 28 6 0 6.342991 -0.258767 0.652407 29 6 0 5.181339 0.276820 -1.414798 30 6 0 6.368624 0.205402 -0.671754 31 6 0 7.606434 0.602354 -1.264140 32 1 0 -1.530544 -2.008516 1.069814 33 1 0 -0.332757 1.064056 1.200386 34 1 0 -1.767348 0.383392 2.001315 35 1 0 -0.134166 -2.135025 -1.651915 36 1 0 -1.794120 -2.674888 -1.326330 37 1 0 -0.424133 -3.510780 -0.569639 38 1 0 -0.986145 1.226060 -1.277165 39 1 0 -2.686479 0.085431 -2.517376 40 1 0 -5.988624 -1.272181 0.917310 41 1 0 -5.088555 -0.200747 -3.152094 42 1 0 -3.688488 2.036279 2.224202 43 1 0 3.095757 -1.208486 3.239731 44 1 0 -2.901003 4.328343 -1.165509 45 1 0 5.137419 -1.016102 2.241398 46 1 0 3.058421 -0.056994 -1.397142 47 1 0 7.264460 -0.319182 1.222458 48 1 0 5.205135 0.635921 -2.438732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455187 0.000000 3 F 8.771808 4.686011 0.000000 4 O 4.545207 4.266754 6.301849 0.000000 5 N 4.998463 3.469743 6.048483 2.944529 0.000000 6 N 2.562159 5.332907 8.687508 3.058249 4.821861 7 N 5.869452 4.597939 6.344491 2.786925 1.350854 8 N 7.094887 4.646968 5.845776 4.734393 2.188117 9 N 9.345096 12.818275 15.677714 9.422662 11.094648 10 C 3.815675 2.887920 5.669587 1.409253 2.451682 11 C 2.840206 3.104611 6.373717 2.395788 3.814299 12 C 3.593791 2.916961 6.358238 2.409145 1.444833 13 C 4.998642 2.372077 4.137949 2.423597 2.826811 14 C 3.952711 4.108452 6.390925 2.830169 4.997115 15 C 1.749102 4.155574 7.835204 2.982841 4.294108 16 C 5.235386 1.353468 3.594990 3.737881 3.331448 17 C 6.233597 3.618351 3.615880 2.751163 3.588488 18 C 2.536673 6.255667 9.944978 4.298617 5.639627 19 C 6.555267 2.338497 2.347914 4.869243 4.354864 20 C 7.394890 4.115317 2.358444 4.140151 4.556919 21 C 5.884465 3.518571 5.730169 4.167331 1.340716 22 C 1.712464 6.014342 10.144534 5.039961 5.811143 23 C 7.506485 3.595236 1.342801 4.996796 4.854259 24 C 3.975641 7.624444 11.079233 5.080032 6.605250 25 C 7.016479 5.127584 6.190953 3.986119 2.087601 26 C 4.702529 8.726899 12.394685 6.453934 7.754230 27 C 4.966931 8.028501 10.985256 4.783619 6.666977 28 C 6.076920 9.995544 13.482201 7.370345 8.775778 29 C 6.285604 9.389522 12.192524 5.955063 7.827765 30 C 6.759390 10.295827 13.392910 7.158645 8.810868 31 C 8.183900 11.682232 14.639469 8.382940 10.051072 32 H 2.797308 2.359872 6.093689 3.311263 4.052526 33 H 3.240876 3.883608 7.410240 2.566377 2.075256 34 H 3.294313 2.293074 6.379065 3.357401 2.058594 35 H 4.400950 4.957213 6.931097 2.534095 5.181461 36 H 4.822286 3.915564 5.456125 3.126524 5.120308 37 H 3.893368 4.629746 7.088397 3.855413 5.911151 38 H 5.144864 4.566707 6.340254 0.976660 2.465305 39 H 6.427362 4.495255 4.501473 2.331932 3.831771 40 H 6.973456 2.577270 2.611648 5.841893 5.045051 41 H 8.347595 5.199708 2.601070 4.762163 5.368103 42 H 5.781676 3.096109 5.749429 4.833056 2.128609 43 H 2.449308 6.825595 11.107253 6.073257 6.614124 44 H 7.957982 6.128220 6.627777 4.578195 3.128791 45 H 4.435001 8.714026 12.651621 6.959162 8.009784 46 H 4.893674 7.394421 10.048194 3.847785 5.989277 47 H 6.780412 10.862790 14.484717 8.413569 9.693769 48 H 7.109538 9.857561 12.293318 6.112157 8.126222 6 7 8 9 10 6 N 0.000000 7 N 5.117379 0.000000 8 N 6.985901 2.255273 0.000000 9 N 7.603060 10.710942 12.827153 0.000000 10 C 3.191569 2.945027 4.383306 10.309073 0.000000 11 C 2.483777 4.438862 5.826102 10.025619 1.556538 12 C 3.573014 2.419699 3.596814 10.387387 1.549797 13 C 4.631668 3.311431 4.126311 11.734195 1.531784 14 C 3.005339 5.365024 6.865465 10.069646 2.546830 15 C 1.297635 4.891274 6.464584 8.861732 2.529273 16 C 5.501317 4.152978 4.299411 12.859739 2.570126 17 C 5.441047 3.591291 4.417557 12.085573 2.544989 18 C 1.375849 5.982982 7.794514 6.859178 4.382749 19 C 6.832432 5.042670 4.746233 14.147348 3.860713 20 C 6.783399 4.578658 4.852861 13.434777 3.840094 21 C 6.066389 2.199279 1.324193 12.363080 3.507493 22 C 2.315002 6.421055 7.943781 7.767898 4.753251 23 C 7.360996 5.195916 4.987156 14.384754 4.326805 24 C 2.449055 6.710190 8.679514 5.391721 5.485376 25 C 6.431302 1.323522 1.353630 11.834853 4.039464 26 C 3.734854 7.910451 9.800134 4.832244 6.782153 27 C 2.828183 6.497456 8.633804 4.832375 5.531522 28 C 4.870301 8.772825 10.744279 3.509860 7.877334 29 C 4.212293 7.517858 9.687867 3.509774 6.825179 30 C 5.063604 8.599838 10.695484 2.592075 7.898622 31 C 6.457962 9.734672 11.847672 1.163555 9.214895 32 H 3.327950 4.925317 5.934005 10.930087 2.141507 33 H 3.000684 2.717758 4.208910 9.421178 2.165702 34 H 4.024424 3.298882 3.917483 11.051048 2.202761 35 H 2.764685 5.292485 7.051681 9.269240 2.819274 36 H 4.039619 5.460337 6.747783 11.021951 2.763244 37 H 3.251960 6.374484 7.830400 10.137456 3.497071 38 H 3.752773 1.944749 4.033234 9.616860 1.929774 39 H 5.199450 3.494607 4.750381 11.358431 2.709410 40 H 7.576808 5.868062 5.276263 15.006049 4.724203 41 H 7.519044 5.167602 5.455647 13.821001 4.711641 42 H 6.404310 3.227075 2.154256 12.975572 3.908624 43 H 3.358905 7.255974 8.683313 7.738031 5.766341 44 H 7.142489 2.102568 2.149727 12.021734 4.873441 45 H 4.093954 8.330879 10.072195 5.636196 7.082250 46 H 2.452593 5.730192 7.919520 5.653232 4.739887 47 H 5.837032 9.733912 11.647001 3.491246 8.862569 48 H 4.846065 7.646974 9.866220 3.491026 7.150022 11 12 13 14 15 11 C 0.000000 12 C 2.547089 0.000000 13 C 2.520852 2.520224 0.000000 14 C 1.529716 3.905760 3.060630 0.000000 15 C 1.502834 2.892485 3.855063 2.489446 0.000000 16 C 3.162736 3.070358 1.395422 3.826734 4.486912 17 C 3.561406 3.634955 1.395888 3.611901 4.890901 18 C 3.665233 4.405205 5.861515 4.277696 2.217241 19 C 4.445604 4.370741 2.449873 4.850734 5.829374 20 C 4.741225 4.791703 2.440287 4.675407 6.152308 21 C 4.804078 2.523842 3.402456 5.991779 5.401582 22 C 3.912912 4.504525 6.154787 4.781094 2.437214 23 C 5.074508 5.062336 2.795159 5.183133 6.522335 24 C 4.924681 5.529213 6.983036 5.318119 3.578091 25 C 5.570311 3.465800 4.006764 6.469860 6.135942 26 C 6.154056 6.681475 8.288634 6.583241 4.722124 27 C 5.201029 5.765328 6.972045 5.365919 4.116014 28 C 7.344387 7.808561 9.383115 7.655935 5.970317 29 C 6.562657 7.037601 8.237547 6.632652 5.501526 30 C 7.522589 7.966502 9.363519 7.680043 6.298621 31 C 8.895739 9.289309 10.657314 8.983094 7.708789 32 H 1.094759 2.806226 2.639053 2.154629 2.114067 33 H 2.845013 1.092465 3.455624 4.188368 2.618221 34 H 2.745621 1.088788 2.860703 4.219373 3.077994 35 H 2.164087 4.188198 3.521854 1.091002 2.740132 36 H 2.169371 4.235358 2.686408 1.093192 3.442248 37 H 2.165066 4.704698 4.007766 1.093085 2.733365 38 H 3.225391 2.418378 2.702878 3.786491 3.728892 39 H 3.746805 3.881017 2.131239 3.616064 4.907885 40 H 5.161500 5.049993 3.426971 5.635194 6.479623 41 H 5.624525 5.704104 3.426541 5.380572 7.007424 42 H 4.969993 2.862381 3.712122 6.238783 5.569157 43 H 4.949633 5.364851 7.153627 5.830646 3.498178 44 H 6.419476 4.448549 4.798790 7.183288 6.978245 45 H 6.339664 6.867856 8.570214 6.883599 4.849116 46 H 4.547530 5.150958 6.112357 4.616147 3.709436 47 H 8.285631 8.720225 10.375133 8.627898 6.868221 48 H 7.027992 7.465469 8.477320 6.968019 6.135644 16 17 18 19 20 16 C 0.000000 17 C 2.374569 0.000000 18 C 6.620848 6.751932 0.000000 19 C 1.385838 2.786153 7.983955 0.000000 20 C 2.762078 1.392022 8.096971 2.428546 0.000000 21 C 3.441172 4.089884 6.841441 4.148356 4.709391 22 C 6.649000 7.243460 1.373384 8.011914 8.524249 23 C 2.370371 2.387605 8.614139 1.388688 1.387832 24 C 7.881407 7.710043 1.467731 9.232837 9.085862 25 C 4.604092 4.079890 7.280006 5.199256 4.727997 26 C 9.107067 9.076822 2.508177 10.473824 10.449697 27 C 8.054251 7.461366 2.478638 9.351228 8.836003 28 C 10.293541 10.057487 3.777460 11.650025 11.440374 29 C 9.370611 8.620110 3.758614 10.647309 9.980391 30 C 10.414885 9.856680 4.267144 11.732177 11.231229 31 C 11.754501 11.065532 5.695637 13.054845 12.427135 32 H 2.755064 3.857882 4.315290 3.989412 4.831251 33 H 4.123370 4.468596 3.614063 5.446743 5.718467 34 H 2.908875 4.160630 4.715571 4.188628 5.155306 35 H 4.549899 3.809678 4.075530 5.571560 4.968411 36 H 3.360717 2.987519 5.339882 4.147694 3.837919 37 H 4.551795 4.617626 4.323293 5.521073 5.573521 38 H 3.982407 2.865555 4.858826 5.029510 4.178071 39 H 3.355226 1.084341 6.524657 3.870443 2.149113 40 H 2.154272 3.869964 8.651953 1.083860 3.414846 41 H 3.846594 2.167042 8.857589 3.404544 1.084609 42 H 3.349579 4.590841 7.111327 3.981951 5.089725 43 H 7.567878 8.279309 2.219742 8.922567 9.548858 44 H 5.484838 4.604831 7.995104 5.959516 5.139308 45 H 9.246084 9.484388 2.740916 10.618356 10.833947 46 H 7.275603 6.488762 2.666226 8.526343 7.851496 47 H 11.234788 11.094577 4.655224 12.601119 12.476855 48 H 9.697994 8.689613 4.628241 10.916084 10.012373 21 22 23 24 25 21 C 0.000000 22 C 6.854938 0.000000 23 C 4.712007 8.835546 0.000000 24 C 7.861672 2.536287 9.745699 0.000000 25 C 2.089930 7.650028 5.229898 8.001129 0.000000 26 C 8.957603 3.029717 11.059420 1.403644 9.170188 27 C 7.985303 3.768272 9.670421 1.403644 7.770176 28 C 10.004947 4.411363 12.148630 2.425167 10.005757 29 C 9.141367 4.951324 10.892983 2.426061 8.734929 30 C 10.090615 5.212432 12.076335 2.799647 9.810445 31 C 11.326102 6.617249 13.335677 4.228166 10.896501 32 H 4.798227 4.233650 4.857779 5.688925 5.924829 33 H 3.247026 3.775717 6.101173 4.633182 3.890036 34 H 2.645659 4.499252 5.139025 5.983925 4.132642 35 H 6.305163 4.871844 5.718673 4.864560 6.452286 36 H 5.961942 5.803132 4.322556 6.375461 6.415764 37 H 6.876402 4.697533 5.948840 5.370142 7.496978 38 H 3.670780 5.579797 5.075584 5.537357 3.128677 39 H 4.553393 7.206856 3.374949 7.310364 4.101735 40 H 4.639189 8.531340 2.164121 9.965928 5.934310 41 H 5.518986 9.390415 2.146771 9.746322 5.202784 42 H 1.080768 6.923853 4.803717 8.249499 3.149821 43 H 7.585400 1.081207 9.808494 2.945822 8.443746 44 H 3.135293 8.478662 5.778550 8.579416 1.081223 45 H 9.136123 2.738345 11.322843 2.164598 9.573178 46 H 7.327581 4.029270 8.749309 2.148210 7.003272 47 H 10.887580 5.076320 13.148818 3.409845 10.947863 48 H 9.443991 5.892904 11.027971 3.411108 8.808834 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385721 2.792210 0.000000 29 C 2.793177 1.386299 2.430972 0.000000 30 C 2.411899 2.411124 1.403393 1.402448 0.000000 31 C 3.717222 3.717132 2.451728 2.451481 1.428519 32 H 6.810223 6.134653 8.076410 7.513018 8.386378 33 H 5.733252 4.914006 6.827573 6.153388 7.010756 34 H 7.026743 6.430766 8.246788 7.743735 8.565688 35 H 6.188363 4.661226 7.126275 5.841902 6.980300 36 H 7.661361 6.340696 8.715825 7.574790 8.680721 37 H 6.510270 5.573470 7.606770 6.817737 7.743512 38 H 6.875504 5.165413 7.722965 6.241623 7.449892 39 H 8.704410 6.882213 9.575871 7.947003 9.242056 40 H 11.150421 10.191346 12.376021 11.515477 12.546312 41 H 11.133268 9.364282 12.048146 10.426744 11.729620 42 H 9.280781 8.533430 10.410011 9.747402 10.624696 43 H 2.927309 4.311237 4.259195 5.312291 5.292491 44 H 9.751158 8.198109 10.478445 9.044404 10.157186 45 H 1.085271 3.406958 2.133507 3.878318 3.390338 46 H 3.396533 1.084708 3.876823 2.149075 3.398894 47 H 2.149271 3.877409 1.085226 3.413171 2.160035 48 H 3.878495 2.150564 3.413256 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785109 0.000000 33 H 8.325732 3.300370 0.000000 34 H 9.928692 2.577789 1.778438 0.000000 35 H 8.219520 3.061648 4.290592 4.728192 0.000000 36 H 9.955632 2.501006 4.743373 4.519626 1.775642 37 H 9.049322 2.483696 4.906166 4.855781 1.774291 38 H 8.615196 4.033257 2.567376 3.474017 3.487577 39 H 10.381805 4.311465 4.507713 4.620839 3.491954 40 H 13.895979 4.521054 6.125926 4.662099 6.451364 41 H 12.859708 5.809646 6.569736 6.158674 5.526114 42 H 11.907977 4.727547 3.640651 2.544109 6.712471 43 H 6.626478 5.172160 4.591088 5.264745 5.934566 44 H 11.148944 6.857887 4.780054 5.184263 7.047489 45 H 4.583038 6.842457 5.944206 7.049257 6.648269 46 H 4.597483 5.563535 4.416333 5.918741 3.817818 47 H 2.673826 8.957078 7.722147 9.092513 8.142418 48 H 2.673393 8.041910 6.640387 8.270025 6.066742 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984048 4.822251 0.000000 39 H 3.135962 4.673823 2.393803 0.000000 40 H 4.959373 6.179474 6.006806 4.954225 0.000000 41 H 4.506450 6.275526 4.730846 2.500947 4.303271 42 H 6.195967 7.016511 4.496518 5.224213 4.236096 43 H 6.849098 5.674635 6.556774 8.261522 9.376762 44 H 7.091989 8.242682 3.647370 4.458237 6.725876 45 H 7.970350 6.712392 7.409832 9.223485 11.207481 46 H 5.514122 4.974092 4.244896 5.854834 9.417134 47 H 9.700699 8.515420 8.758332 10.638198 13.290808 48 H 7.822306 7.237217 6.326884 7.911182 11.840782 41 42 43 44 45 41 H 0.000000 42 H 5.989076 0.000000 43 H 10.433309 7.588529 0.000000 44 H 5.407824 4.166992 9.274899 0.000000 45 H 11.589871 9.338841 2.280804 10.236520 0.000000 46 H 8.335091 7.938306 4.777858 7.402674 4.298964 47 H 13.105256 11.248055 4.715755 11.429721 2.459317 48 H 10.352244 10.139057 6.332161 8.998031 4.963605 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484637 4.307825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865631 0.0627931 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0807171169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0264632446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000003 -0.000001 0.000003 Rot= 1.000000 0.000002 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 813 243. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 4.18D-15 for 813 243. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 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 0.000001816 -0.000001781 0.000000852 2 9 0.000001434 -0.000001273 0.000002373 3 9 0.000002416 0.000001232 0.000003564 4 8 -0.000001234 0.000000471 0.000003342 5 7 0.000005201 -0.000002046 0.000003039 6 7 -0.000000424 -0.000000103 -0.000002814 7 7 -0.000002825 0.000000464 0.000004294 8 7 0.000000559 -0.000000369 0.000005546 9 7 0.000000961 0.000001918 -0.000004210 10 6 0.000001915 0.000002281 -0.000003596 11 6 -0.000000192 -0.000002706 0.000001851 12 6 -0.000001549 -0.000000633 0.000002448 13 6 -0.000000465 -0.000000973 0.000004499 14 6 -0.000000018 0.000001969 -0.000001904 15 6 0.000000016 -0.000000336 -0.000003864 16 6 -0.000001089 0.000000156 -0.000002227 17 6 -0.000002002 0.000000848 0.000000563 18 6 0.000001483 -0.000001174 -0.000001702 19 6 0.000002394 -0.000000261 0.000003534 20 6 0.000001275 0.000002098 0.000002087 21 6 -0.000003247 0.000000336 0.000002008 22 6 0.000000600 -0.000000993 -0.000002838 23 6 -0.000005951 -0.000000195 0.000001251 24 6 -0.000000069 0.000000190 -0.000001776 25 6 0.000000488 0.000001213 0.000001130 26 6 -0.000000262 -0.000001375 -0.000002005 27 6 0.000000201 0.000000496 -0.000002164 28 6 0.000002388 0.000000136 -0.000003429 29 6 -0.000001478 0.000001401 -0.000003419 30 6 -0.000000148 0.000000471 -0.000002435 31 6 -0.000003084 -0.000000088 -0.000001998 32 1 0.000000629 -0.000000724 -0.000001538 33 1 0.000000846 -0.000001184 0.000000741 34 1 0.000002146 -0.000000951 0.000001712 35 1 -0.000000744 0.000000749 -0.000001662 36 1 -0.000000529 0.000001141 -0.000000627 37 1 -0.000000253 0.000000486 -0.000001652 38 1 -0.000000562 -0.000000091 0.000001234 39 1 -0.000001468 0.000001566 0.000001034 40 1 -0.000000127 -0.000000682 0.000001578 41 1 -0.000001636 0.000001966 0.000002234 42 1 0.000002173 -0.000002513 0.000003025 43 1 0.000001017 -0.000002406 -0.000001960 44 1 -0.000000441 0.000000793 0.000004373 45 1 0.000001266 -0.000001178 -0.000003681 46 1 -0.000000836 0.000000812 -0.000001112 47 1 0.000000353 -0.000000717 -0.000004004 48 1 -0.000000941 0.000001561 -0.000001692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005951 RMS 0.000002006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003226 RMS 0.000000589 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.03D-09 DEPred=-9.24D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.37D-04 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00289 0.00373 0.00517 0.00645 Eigenvalues --- 0.00786 0.01034 0.01308 0.01398 0.01520 Eigenvalues --- 0.01809 0.01851 0.01863 0.02048 0.02059 Eigenvalues --- 0.02121 0.02128 0.02141 0.02165 0.02168 Eigenvalues --- 0.02178 0.02181 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02232 0.02244 0.02251 0.02263 Eigenvalues --- 0.02431 0.02489 0.02528 0.02753 0.04082 Eigenvalues --- 0.04753 0.05011 0.05277 0.05581 0.05633 Eigenvalues --- 0.05657 0.05687 0.06019 0.06667 0.06739 Eigenvalues --- 0.07838 0.08084 0.08603 0.09210 0.12748 Eigenvalues --- 0.14769 0.15790 0.15953 0.15968 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16010 Eigenvalues --- 0.16046 0.16099 0.16307 0.16382 0.17156 Eigenvalues --- 0.17431 0.19292 0.20482 0.22032 0.22363 Eigenvalues --- 0.22735 0.23259 0.23353 0.23981 0.24058 Eigenvalues --- 0.24397 0.24655 0.24845 0.25002 0.25011 Eigenvalues --- 0.25180 0.25337 0.25859 0.26194 0.27413 Eigenvalues --- 0.27856 0.28890 0.29642 0.31098 0.31962 Eigenvalues --- 0.32547 0.33507 0.34026 0.34292 0.34452 Eigenvalues --- 0.34475 0.34606 0.34711 0.34854 0.35341 Eigenvalues --- 0.35344 0.35391 0.35424 0.35492 0.35543 Eigenvalues --- 0.35593 0.35887 0.35925 0.36090 0.36299 Eigenvalues --- 0.36993 0.41141 0.41552 0.42280 0.42745 Eigenvalues --- 0.42892 0.43705 0.44862 0.45425 0.46286 Eigenvalues --- 0.46528 0.46984 0.47396 0.47536 0.47727 Eigenvalues --- 0.48274 0.49217 0.49472 0.51548 0.52062 Eigenvalues --- 0.53036 0.53892 0.55304 0.56297 0.60888 Eigenvalues --- 0.64641 0.65133 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.02745651D-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= 1.41340738D-03 Quartic linear search produced a step of 0.11748. Iteration 1 RMS(Cart)= 0.00005057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30532 0.00000 -0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 0.00000 3.23609 R3 2.55768 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53753 -0.00000 -0.00000 -0.00001 -0.00001 2.53752 R5 2.66310 -0.00000 -0.00000 -0.00001 -0.00001 2.66309 R6 1.84562 -0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00001 2.53359 R10 2.45218 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 0.00000 -0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55799 0.00000 0.00000 0.00000 0.00000 2.55799 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94143 0.00000 0.00000 0.00000 0.00000 2.94143 R17 2.92869 0.00000 0.00000 0.00001 0.00001 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89466 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63697 -0.00000 0.00000 -0.00000 -0.00000 2.63697 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 -0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62262 0.00000 -0.00000 0.00000 0.00000 2.62262 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 -0.00000 0.00000 0.00000 0.00000 2.65251 R42 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 -0.00000 0.00000 0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05086 R45 2.61973 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 -0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 -0.00000 -0.00000 2.69951 A1 1.56214 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 -0.00000 0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00001 0.00001 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00001 -0.00001 1.91270 A5 2.26705 0.00000 -0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 -0.00000 -0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 -0.00000 0.00001 0.00001 1.79115 A8 1.79070 0.00000 -0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90096 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A11 1.93589 0.00000 -0.00000 0.00000 0.00000 1.93590 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00001 -0.00001 1.90974 A14 1.91525 0.00000 -0.00000 0.00001 0.00001 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94633 -0.00000 0.00000 -0.00001 -0.00001 1.94632 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92594 A19 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A20 1.88351 0.00000 -0.00000 0.00001 0.00001 1.88351 A21 1.91740 -0.00000 -0.00000 0.00000 0.00000 1.91740 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88247 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90006 -0.00000 -0.00000 -0.00001 -0.00001 1.90005 A25 1.95496 0.00000 0.00000 0.00001 0.00001 1.95497 A26 1.90659 -0.00000 0.00000 -0.00001 -0.00001 1.90659 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92348 0.00000 0.00000 0.00000 0.00001 1.92349 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 -0.00000 -0.00000 -0.00001 -0.00001 1.92268 A33 1.89840 -0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 0.00000 2.12103 A38 2.17844 0.00000 -0.00000 -0.00000 -0.00000 2.17843 A39 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08191 A40 2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04594 A41 2.15530 0.00000 -0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13216 A43 2.05825 0.00000 -0.00000 -0.00000 -0.00000 2.05825 A44 2.09277 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 0.00000 -0.00000 0.00000 2.00216 A46 2.07486 0.00000 0.00000 0.00000 0.00000 2.07487 A47 2.20608 -0.00000 -0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A49 2.11121 0.00000 0.00000 0.00001 0.00001 2.11122 A50 2.12344 -0.00000 -0.00000 -0.00001 -0.00001 2.12343 A51 2.06622 0.00000 -0.00000 0.00000 0.00000 2.06622 A52 2.12222 -0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09475 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92660 A55 2.14143 -0.00000 -0.00000 -0.00001 -0.00001 2.14142 A56 2.21513 0.00000 -0.00000 0.00001 0.00001 2.21513 A57 1.92150 0.00000 -0.00000 0.00000 0.00000 1.92150 A58 2.10881 -0.00000 0.00000 -0.00000 -0.00000 2.10881 A59 2.25281 0.00000 0.00000 0.00000 0.00000 2.25282 A60 2.06870 0.00000 -0.00000 0.00000 0.00000 2.06870 A61 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A62 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12952 A63 2.12446 0.00000 -0.00000 0.00000 0.00000 2.12446 A64 2.08295 -0.00000 -0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00341 A67 2.12247 0.00000 -0.00000 0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15728 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09975 0.00000 -0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A72 2.10865 0.00000 -0.00000 -0.00000 -0.00000 2.10865 A73 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A74 2.10069 0.00000 0.00000 0.00000 0.00000 2.10070 A75 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 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0.01303 D10 -1.01136 0.00000 0.00000 -0.00001 -0.00001 -1.01137 D11 1.06876 -0.00000 0.00000 -0.00002 -0.00002 1.06875 D12 3.13650 -0.00000 0.00000 -0.00002 -0.00002 3.13648 D13 1.94786 -0.00000 -0.00001 -0.00005 -0.00006 1.94780 D14 -2.25520 -0.00000 -0.00001 -0.00005 -0.00006 -2.25527 D15 -0.18747 -0.00000 -0.00001 -0.00006 -0.00007 -0.18754 D16 -0.02026 -0.00000 0.00000 -0.00002 -0.00002 -0.02028 D17 3.13011 -0.00000 0.00000 -0.00000 -0.00000 3.13011 D18 -2.99408 -0.00000 0.00001 0.00001 0.00002 -2.99406 D19 0.15628 0.00000 0.00001 0.00003 0.00004 0.15632 D20 -0.00437 -0.00000 -0.00000 0.00001 0.00000 -0.00437 D21 3.12713 -0.00000 0.00000 -0.00001 -0.00001 3.12712 D22 0.00094 -0.00000 0.00000 -0.00001 -0.00001 0.00094 D23 -3.12784 0.00000 0.00000 0.00000 0.00000 -3.12784 D24 -0.00194 -0.00000 -0.00000 -0.00000 -0.00000 -0.00194 D25 3.13260 -0.00000 0.00000 -0.00001 -0.00001 3.13259 D26 0.01761 0.00000 -0.00000 0.00002 0.00002 0.01762 D27 -3.13322 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -3.14083 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 -0.00000 0.00000 0.00000 0.00000 -0.00591 D85 0.00291 0.00000 0.00000 0.00001 0.00001 0.00292 D86 -3.12649 0.00000 -0.00000 -0.00000 -0.00000 -3.12649 D87 3.13057 0.00000 0.00000 -0.00000 -0.00000 3.13057 D88 0.00117 -0.00000 -0.00000 -0.00001 -0.00001 0.00116 D89 -2.96825 -0.00000 -0.00000 -0.00002 -0.00002 -2.96827 D90 0.17535 -0.00000 -0.00000 -0.00002 -0.00002 0.17533 D91 0.18780 0.00000 -0.00000 -0.00001 -0.00001 0.18779 D92 -2.95178 -0.00000 -0.00000 -0.00001 -0.00002 -2.95180 D93 -3.14080 0.00000 -0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 -0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D101 -3.13181 -0.00000 -0.00000 -0.00000 -0.00000 -3.13181 D102 0.02229 -0.00000 -0.00000 -0.00000 -0.00000 0.02229 D103 0.00778 0.00000 -0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 -0.00000 0.00000 0.00000 -3.12130 D105 3.13353 0.00000 0.00000 0.00000 0.00000 3.13353 D106 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13963 D111 3.12501 -0.00000 0.00000 0.00000 0.00000 3.12501 D112 -0.01037 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 0.00000 -0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.055698D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631796 2.627277 2 9 0 -3.562795 -1.020769 1.750608 3 9 0 -6.953407 -0.906676 -1.481947 4 8 0 -0.769941 0.276578 -1.202705 5 7 0 -2.140042 1.986267 0.764546 6 7 0 1.556645 -1.067917 0.257507 7 7 0 -1.856095 2.696893 -0.348643 8 7 0 -3.727471 3.486360 0.631634 9 7 0 8.614583 0.925878 -1.746678 10 6 0 -1.498092 -0.215812 -0.101193 11 6 0 -0.872871 -1.581997 0.305563 12 6 0 -1.383082 0.793840 1.068960 13 6 0 -2.971810 -0.418705 -0.466375 14 6 0 -0.802231 -2.535870 -0.888241 15 6 0 0.489637 -1.405142 0.914495 16 6 0 -3.934392 -0.804849 0.467184 17 6 0 -3.417746 -0.207028 -1.772070 18 6 0 2.656341 -0.963663 1.077726 19 6 0 -5.274444 -0.975534 0.157882 20 6 0 -4.752206 -0.367056 -2.134466 21 6 0 -3.262239 2.458982 1.325564 22 6 0 2.412397 -1.232779 2.402208 23 6 0 -5.660161 -0.748925 -1.156779 24 6 0 3.943554 -0.572026 0.491262 25 6 0 -2.836893 3.584905 -0.382998 26 6 0 5.139953 -0.644464 1.221742 27 6 0 3.983732 -0.110137 -0.833602 28 6 0 6.342996 -0.258751 0.652413 29 6 0 5.181364 0.276733 -1.414835 30 6 0 6.368639 0.205356 -0.671770 31 6 0 7.606454 0.602285 -1.264158 32 1 0 -1.530539 -2.008520 1.069793 33 1 0 -0.332760 1.064074 1.200402 34 1 0 -1.767326 0.383386 2.001345 35 1 0 -0.134136 -2.134976 -1.651928 36 1 0 -1.794098 -2.674833 -1.326370 37 1 0 -0.424126 -3.510747 -0.569675 38 1 0 -0.986158 1.226090 -1.277140 39 1 0 -2.686455 0.085415 -2.517380 40 1 0 -5.988637 -1.272166 0.917283 41 1 0 -5.088522 -0.200780 -3.152121 42 1 0 -3.688534 2.036192 2.224218 43 1 0 3.095741 -1.208399 3.239737 44 1 0 -2.901070 4.328358 -1.165431 45 1 0 5.137409 -1.016015 2.241426 46 1 0 3.058447 -0.057094 -1.397184 47 1 0 7.264460 -0.319134 1.222476 48 1 0 5.205173 0.635784 -2.438785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455195 0.000000 3 F 8.771795 4.686008 0.000000 4 O 4.545169 4.266755 6.301851 0.000000 5 N 4.998401 3.469698 6.048498 2.944536 0.000000 6 N 2.562162 5.332938 8.687501 3.058249 4.821890 7 N 5.869403 4.597901 6.344500 2.786948 1.350854 8 N 7.094828 4.646873 5.845738 4.734393 2.188121 9 N 9.345094 12.818306 15.677712 9.422674 11.094712 10 C 3.815645 2.887926 5.669588 1.409249 2.451684 11 C 2.840207 3.104645 6.373709 2.395782 3.814302 12 C 3.593735 2.916950 6.358255 2.409142 1.444832 13 C 4.998621 2.372078 4.137948 2.423599 2.826817 14 C 3.952736 4.108499 6.390909 2.830158 4.997115 15 C 1.749104 4.155602 7.835197 2.982827 4.294107 16 C 5.235381 1.353470 3.594987 3.737883 3.331433 17 C 6.233571 3.618352 3.615878 2.751168 3.588522 18 C 2.536675 6.255692 9.944970 4.298601 5.639633 19 C 6.555261 2.338496 2.347913 4.869244 4.354857 20 C 7.394868 4.115318 2.358443 4.140155 4.556951 21 C 5.884405 3.518474 5.730139 4.167323 1.340719 22 C 1.712464 6.014354 10.144520 5.039924 5.811101 23 C 7.506475 3.595239 1.342797 4.996801 4.854277 24 C 3.975643 7.624473 11.079228 5.080028 6.605278 25 C 7.016428 5.127518 6.190935 3.986131 2.087607 26 C 4.702529 8.726920 12.394678 6.453922 7.754231 27 C 4.966935 8.028540 10.985255 4.783638 6.667053 28 C 6.076921 9.995569 13.482197 7.370340 8.775797 29 C 6.285606 9.389560 12.192523 5.955084 7.827847 30 C 6.759389 10.295857 13.392905 7.158651 8.810920 31 C 8.183897 11.682262 14.639465 8.382950 10.051131 32 H 2.797322 2.359920 6.093679 3.311258 4.052529 33 H 3.240826 3.883610 7.410251 2.566359 2.075254 34 H 3.294237 2.293082 6.379108 3.357399 2.058596 35 H 4.400962 4.957258 6.931095 2.534096 5.181472 36 H 4.822309 3.915611 5.456102 3.126503 5.120299 37 H 3.893415 4.629789 7.088366 3.855405 5.911148 38 H 5.144828 4.566693 6.340245 0.976659 2.465319 39 H 6.427328 4.495256 4.501471 2.331939 3.831820 40 H 6.973465 2.577274 2.611641 5.841896 5.045037 41 H 8.347570 5.199709 2.601070 4.762168 5.368146 42 H 5.781604 3.095985 5.749393 4.833036 2.128606 43 H 2.449305 6.825600 11.107237 6.073216 6.614067 44 H 7.957933 6.128157 6.627759 4.578211 3.128796 45 H 4.435000 8.714039 12.651612 6.959139 8.009754 46 H 4.893674 7.394464 10.048194 3.847819 5.989381 47 H 6.780414 10.862811 14.484711 8.413559 9.693773 48 H 7.109542 9.857608 12.293322 6.112193 8.126334 6 7 8 9 10 6 N 0.000000 7 N 5.117422 0.000000 8 N 6.985935 2.255271 0.000000 9 N 7.603057 10.711027 12.827265 0.000000 10 C 3.191577 2.945038 4.383291 10.309087 0.000000 11 C 2.483775 4.438876 5.826088 10.025614 1.556539 12 C 3.573036 2.419701 3.596815 10.387423 1.549801 13 C 4.631672 3.311440 4.126279 11.734206 1.531786 14 C 3.005315 5.365035 6.865442 10.069608 2.546828 15 C 1.297636 4.891285 6.464581 8.861730 2.529268 16 C 5.501332 4.152962 4.299341 12.859758 2.570131 17 C 5.441037 3.591331 4.417560 12.085573 2.544991 18 C 1.375849 5.982999 7.794533 6.859175 4.382744 19 C 6.832440 5.042658 4.746163 14.147360 3.860716 20 C 6.783388 4.578691 4.852855 13.434773 3.840096 21 C 6.066416 2.199276 1.324192 12.363171 3.507474 22 C 2.315002 6.421023 7.943751 7.767894 4.753227 23 C 7.360995 5.195928 4.987118 14.384759 4.326811 24 C 2.449058 6.710231 8.679564 5.391717 5.485381 25 C 6.431343 1.323522 1.353631 11.834963 4.039462 26 C 3.734858 7.910465 9.800160 4.832241 6.782149 27 C 2.828182 6.497552 8.633907 4.832372 5.531544 28 C 4.870304 8.772858 10.744328 3.509857 7.877336 29 C 4.212291 7.517962 9.687986 3.509773 6.825202 30 C 5.063603 8.599908 10.695573 2.592074 7.898633 31 C 6.457959 9.734751 11.847775 1.163556 9.214908 32 H 3.327949 4.925328 5.933986 10.930083 2.141509 33 H 3.000714 2.717754 4.208922 9.421217 2.165700 34 H 4.024429 3.298885 3.917490 11.051064 2.202769 35 H 2.764651 5.292509 7.051676 9.269190 2.819281 36 H 4.039594 5.460333 6.747741 11.021907 2.763234 37 H 3.251938 6.374495 7.830372 10.137418 3.497066 38 H 3.752793 1.944777 4.033241 9.616903 1.929770 39 H 5.199429 3.494672 4.750413 11.358425 2.709410 40 H 7.576826 5.868041 5.276176 15.006070 4.724211 41 H 7.519025 5.167648 5.455663 13.820989 4.711643 42 H 6.404323 3.227070 2.154258 12.975651 3.908592 43 H 3.358906 7.255926 8.683270 7.738029 5.766311 44 H 7.142532 2.102568 2.149730 12.021855 4.873441 45 H 4.093959 8.330860 10.072184 5.636192 7.082235 46 H 2.452586 5.730323 7.919649 5.653232 4.739919 47 H 5.837037 9.733928 11.647035 3.491241 8.862567 48 H 4.846065 7.647114 9.866376 3.491024 7.150057 11 12 13 14 15 11 C 0.000000 12 C 2.547095 0.000000 13 C 2.520849 2.520233 0.000000 14 C 1.529716 3.905764 3.060626 0.000000 15 C 1.502832 2.892483 3.855059 2.489443 0.000000 16 C 3.162750 3.070362 1.395422 3.826753 4.486922 17 C 3.561389 3.634976 1.395889 3.611866 4.890885 18 C 3.665230 4.405205 5.861511 4.277685 2.217240 19 C 4.445610 4.370749 2.449873 4.850743 5.829379 20 C 4.741210 4.791724 2.440288 4.675375 6.152293 21 C 4.804060 2.523842 3.402422 5.991754 5.401575 22 C 3.912910 4.504486 6.154769 4.781102 2.437213 23 C 5.074505 5.062356 2.795163 5.183123 6.522332 24 C 4.924681 5.529229 6.983040 5.318100 3.578093 25 C 5.570312 3.465804 4.006751 6.469854 6.135949 26 C 6.154057 6.681470 8.288632 6.583237 4.722126 27 C 5.201025 5.765380 6.972061 5.365874 4.116015 28 C 7.344387 7.808568 9.383117 7.655923 5.970319 29 C 6.562653 7.037655 8.237564 6.632605 5.501525 30 C 7.522585 7.966532 9.363527 7.680010 6.298619 31 C 8.895733 9.289343 10.657324 8.983058 7.708786 32 H 1.094758 2.806236 2.639050 2.154629 2.114071 33 H 2.845022 1.092465 3.455628 4.188368 2.618226 34 H 2.745625 1.088787 2.860730 4.219380 3.077979 35 H 2.164091 4.188205 3.521863 1.091002 2.740124 36 H 2.169368 4.235355 2.686394 1.093191 3.442243 37 H 2.165061 4.704699 4.007753 1.093084 2.733367 38 H 3.225390 2.418383 2.702870 3.786478 3.728890 39 H 3.746779 3.881041 2.131240 3.616009 4.907860 40 H 5.161517 5.050002 3.426973 5.635217 6.479639 41 H 5.624505 5.704129 3.426543 5.380529 7.007405 42 H 4.969958 2.862371 3.712075 6.238741 5.569136 43 H 4.949630 5.364801 7.153605 5.830658 3.498176 44 H 6.419479 4.448551 4.798780 7.183285 6.978253 45 H 6.339666 6.867827 8.570204 6.883611 4.849118 46 H 4.547521 5.151032 6.112379 4.616080 3.709431 47 H 8.285633 8.720222 10.375132 8.627894 6.868224 48 H 7.027988 7.465545 8.477346 6.967961 6.135645 16 17 18 19 20 16 C 0.000000 17 C 2.374568 0.000000 18 C 6.620857 6.751917 0.000000 19 C 1.385836 2.786152 7.983959 0.000000 20 C 2.762077 1.392021 8.096956 2.428546 0.000000 21 C 3.441105 4.089882 6.841455 4.148295 4.709384 22 C 6.648998 7.243434 1.373384 8.011910 8.524227 23 C 2.370372 2.387606 8.614136 1.388691 1.387833 24 C 7.881423 7.710035 1.467732 9.232846 9.085852 25 C 4.604048 4.079911 7.280028 5.199213 4.728008 26 C 9.107076 9.076810 2.508178 10.473828 10.449685 27 C 8.054276 7.461367 2.478638 9.351244 8.835998 28 C 10.293553 10.057479 3.777462 11.650032 11.440364 29 C 9.370636 8.620112 3.758614 10.647325 9.980388 30 C 10.414902 9.856676 4.267142 11.732187 11.231222 31 C 11.754518 11.065530 5.695633 13.054855 12.427129 32 H 2.755080 3.857863 4.315293 3.989419 4.831234 33 H 4.123377 4.468605 3.614068 5.446751 5.718477 34 H 2.908905 4.160666 4.715553 4.188663 5.155348 35 H 4.549926 3.809661 4.075506 5.571579 4.968396 36 H 3.360734 2.987465 5.339868 4.147702 3.837872 37 H 4.551805 4.617583 4.323292 5.521071 5.573477 38 H 3.982395 2.865555 4.858828 5.029497 4.178067 39 H 3.355225 1.084341 6.524632 3.870442 2.149112 40 H 2.154274 3.869964 8.651969 1.083860 3.414844 41 H 3.846594 2.167042 8.857568 3.404545 1.084609 42 H 3.349497 4.590826 7.111330 3.981877 5.089707 43 H 7.567871 8.279280 2.219743 8.922559 9.548833 44 H 5.484797 4.604855 7.995127 5.959474 5.139323 45 H 9.246086 9.484371 2.740919 10.618356 10.833931 46 H 7.275631 6.488767 2.666222 8.526361 7.851495 47 H 11.234798 11.094567 4.655226 12.601125 12.476844 48 H 9.698027 8.689624 4.628242 10.916107 10.012377 21 22 23 24 25 21 C 0.000000 22 C 6.854908 0.000000 23 C 4.711977 8.835537 0.000000 24 C 7.861713 2.536286 9.745701 0.000000 25 C 2.089930 7.650000 5.229882 8.001179 0.000000 26 C 8.957622 3.029715 11.059419 1.403645 9.170214 27 C 7.985391 3.768273 9.670427 1.403646 7.770284 28 C 10.004986 4.411362 12.148631 2.425166 10.005805 29 C 9.141467 4.951325 10.892990 2.426061 8.735052 30 C 10.090688 5.212430 12.076337 2.799644 9.810533 31 C 11.326185 6.617245 13.335681 4.228161 10.896603 32 H 4.798206 4.233657 4.857775 5.688929 5.924826 33 H 3.247042 3.775680 6.101186 4.633202 3.890042 34 H 2.645666 4.499196 5.139070 5.983921 4.132650 35 H 6.305152 4.871839 5.718677 4.864528 6.452296 36 H 5.961900 5.803139 4.322537 6.375440 6.415738 37 H 6.876371 4.697563 5.948816 5.370130 7.496971 38 H 3.670782 5.579768 5.075577 5.537375 3.128693 39 H 4.553412 7.206821 3.374950 7.310347 4.101786 40 H 4.639116 8.531350 2.164119 9.965947 5.934253 41 H 5.518995 9.390388 2.146771 9.746306 5.202816 42 H 1.080767 6.923815 4.803678 8.249528 3.149822 43 H 7.585358 1.081207 9.808481 2.945823 8.443703 44 H 3.135293 8.478634 5.778534 8.579469 1.081222 45 H 9.136109 2.738344 11.322838 2.164599 9.573168 46 H 7.327692 4.029268 8.749318 2.148208 7.003411 47 H 10.887606 5.076321 13.148818 3.409846 10.947895 48 H 9.444122 5.892906 11.027984 3.411109 8.808995 26 27 28 29 30 26 C 0.000000 27 C 2.418014 0.000000 28 C 1.385721 2.792213 0.000000 29 C 2.793181 1.386298 2.430976 0.000000 30 C 2.411898 2.411122 1.403394 1.402449 0.000000 31 C 3.717218 3.717128 2.451725 2.451479 1.428517 32 H 6.810228 6.134652 8.076413 7.513015 8.386376 33 H 5.733249 4.914066 6.827582 6.153448 7.010790 34 H 7.026718 6.430798 8.246774 7.743768 8.565697 35 H 6.188346 4.661165 7.126250 5.841839 6.980254 36 H 7.661354 6.340647 8.715809 7.574737 8.680683 37 H 6.510280 5.573420 7.606768 6.817684 7.743481 38 H 6.875509 5.165465 7.722980 6.241679 7.449927 39 H 8.704391 6.882204 9.575856 7.946998 9.242044 40 H 11.150436 10.191371 12.376039 11.515501 12.546331 41 H 11.133250 9.364269 12.048131 10.426732 11.729605 42 H 9.280790 8.533502 10.410040 9.747486 10.624757 43 H 2.927307 4.311241 4.259195 5.312295 5.292490 44 H 9.751185 8.198222 10.478496 9.044534 10.157281 45 H 1.085270 3.406961 2.133506 3.878320 3.390337 46 H 3.396535 1.084707 3.876825 2.149076 3.398893 47 H 2.149272 3.877411 1.085226 3.413174 2.160036 48 H 3.878498 2.150565 3.413260 1.085338 2.158996 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325768 3.300389 0.000000 34 H 9.928705 2.577803 1.778434 0.000000 35 H 8.219470 3.061650 4.290589 4.728199 0.000000 36 H 9.955589 2.501007 4.743365 4.519636 1.775643 37 H 9.049285 2.483685 4.906171 4.855780 1.774292 38 H 8.615235 4.033255 2.567370 3.474024 3.487574 39 H 10.381796 4.311439 4.507721 4.620872 3.491916 40 H 13.895998 4.521074 6.125938 4.662135 6.451393 41 H 12.859695 5.809623 6.569748 6.158718 5.526088 42 H 11.908049 4.727508 3.640664 2.544107 6.712444 43 H 6.626476 5.172168 4.591039 5.264676 5.934563 44 H 11.149055 6.857886 4.780055 5.184270 7.047502 45 H 4.583033 6.842465 5.944177 7.049207 6.648267 46 H 4.597482 5.563527 4.416418 5.918793 3.817731 47 H 2.673821 8.957084 7.722144 9.092488 8.142402 48 H 2.673392 8.041907 6.640467 8.270078 6.066668 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984017 4.822241 0.000000 39 H 3.135885 4.673763 2.393814 0.000000 40 H 4.959397 6.179488 6.006794 4.954224 0.000000 41 H 4.506389 6.275468 4.730847 2.500946 4.303269 42 H 6.195912 7.016461 4.496511 5.224217 4.236010 43 H 6.849109 5.674672 6.556738 8.261485 9.376768 44 H 7.091965 8.242678 3.647387 4.458295 6.725818 45 H 7.970360 6.712425 7.409818 9.223460 11.207491 46 H 5.514052 4.974013 4.244973 5.854831 9.417159 47 H 9.700691 8.515431 8.758339 10.638181 13.290824 48 H 7.822240 7.237147 6.326962 7.911186 11.840812 41 42 43 44 45 41 H 0.000000 42 H 5.989076 0.000000 43 H 10.433279 7.588481 0.000000 44 H 5.407862 4.166995 9.274855 0.000000 45 H 11.589850 9.338819 2.280799 10.236510 0.000000 46 H 8.335080 7.938398 4.777859 7.402820 4.298964 47 H 13.105239 11.248073 4.715756 11.429755 2.459319 48 H 10.352239 10.139170 6.332166 8.998206 4.963608 46 47 48 46 H 0.000000 47 H 4.962039 0.000000 48 H 2.484641 4.307826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865654 0.0627927 0.0601807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0815122053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0272581050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000003 0.000003 0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1403 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2442 669. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002125 -0.000001631 -0.000000297 2 9 0.000001553 -0.000001149 0.000001313 3 9 -0.000000370 0.000001013 0.000002754 4 8 -0.000001256 0.000001412 0.000001714 5 7 -0.000000285 0.000000467 0.000001354 6 7 -0.000000406 -0.000000829 -0.000001805 7 7 -0.000000245 -0.000000097 0.000002758 8 7 -0.000000794 -0.000001293 0.000004732 9 7 -0.000000397 0.000001342 -0.000003487 10 6 -0.000000363 0.000001033 -0.000000673 11 6 0.000000450 -0.000001412 0.000000045 12 6 -0.000000489 -0.000001342 0.000000936 13 6 -0.000000142 0.000000010 0.000003035 14 6 -0.000000336 0.000001559 -0.000001056 15 6 0.000000231 -0.000000150 -0.000003138 16 6 0.000001141 0.000000165 -0.000000191 17 6 -0.000000737 0.000001129 0.000001754 18 6 0.000002110 0.000000181 -0.000001100 19 6 -0.000000558 -0.000000189 0.000001272 20 6 -0.000000339 0.000001517 0.000001771 21 6 0.000000180 -0.000000163 0.000004089 22 6 0.000000715 -0.000001694 -0.000002662 23 6 -0.000001423 0.000000108 0.000003167 24 6 -0.000000523 -0.000000436 -0.000002519 25 6 0.000002056 -0.000000535 0.000003167 26 6 -0.000000592 -0.000000933 -0.000002985 27 6 -0.000000300 -0.000000065 -0.000000091 28 6 0.000001224 0.000000262 -0.000004371 29 6 -0.000000472 0.000001362 -0.000002936 30 6 -0.000000368 0.000000104 -0.000001846 31 6 -0.000000681 0.000001014 -0.000003536 32 1 0.000000200 -0.000000828 -0.000000636 33 1 0.000000791 -0.000000946 0.000000697 34 1 0.000001307 -0.000001067 0.000001503 35 1 -0.000000924 0.000000844 -0.000001308 36 1 -0.000000729 0.000000802 -0.000001051 37 1 -0.000000093 0.000000102 -0.000002105 38 1 -0.000000348 0.000000529 0.000001162 39 1 -0.000001465 0.000001681 0.000001067 40 1 0.000000516 -0.000000661 0.000001905 41 1 -0.000001389 0.000001998 0.000002497 42 1 0.000001254 -0.000002142 0.000003227 43 1 0.000001225 -0.000002308 -0.000002190 44 1 -0.000000736 0.000000783 0.000004341 45 1 0.000001170 -0.000001383 -0.000003188 46 1 -0.000000970 0.000000959 -0.000001533 47 1 0.000000437 -0.000000694 -0.000003897 48 1 -0.000000955 0.000001573 -0.000001661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004732 RMS 0.000001624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001738 RMS 0.000000388 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= -3.77D-10 DEPred=-3.06D-10 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.15D-04 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00294 0.00370 0.00408 0.00648 Eigenvalues --- 0.00769 0.01033 0.01296 0.01396 0.01524 Eigenvalues --- 0.01810 0.01863 0.01895 0.02049 0.02060 Eigenvalues --- 0.02121 0.02128 0.02152 0.02165 0.02167 Eigenvalues --- 0.02178 0.02182 0.02197 0.02199 0.02202 Eigenvalues --- 0.02223 0.02232 0.02244 0.02253 0.02264 Eigenvalues --- 0.02431 0.02485 0.02518 0.02780 0.04069 Eigenvalues --- 0.04867 0.05070 0.05168 0.05577 0.05626 Eigenvalues --- 0.05677 0.05714 0.06027 0.06689 0.06782 Eigenvalues --- 0.07835 0.08135 0.08612 0.09215 0.12664 Eigenvalues --- 0.14800 0.15367 0.15880 0.15961 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16050 0.16098 0.16242 0.16397 0.17034 Eigenvalues --- 0.17424 0.19282 0.20461 0.22019 0.22291 Eigenvalues --- 0.22738 0.22905 0.23420 0.23938 0.24131 Eigenvalues --- 0.24356 0.24616 0.24908 0.25006 0.25054 Eigenvalues --- 0.25217 0.25546 0.25932 0.26322 0.27566 Eigenvalues --- 0.27964 0.28687 0.29651 0.31183 0.32101 Eigenvalues --- 0.32860 0.33574 0.34266 0.34451 0.34461 Eigenvalues --- 0.34568 0.34690 0.34864 0.35194 0.35344 Eigenvalues --- 0.35345 0.35392 0.35422 0.35496 0.35561 Eigenvalues --- 0.35632 0.35890 0.35935 0.36195 0.36275 Eigenvalues --- 0.37392 0.41265 0.41582 0.42220 0.42382 Eigenvalues --- 0.42894 0.44205 0.44841 0.45348 0.46263 Eigenvalues --- 0.46530 0.46916 0.47399 0.47533 0.47899 Eigenvalues --- 0.48881 0.49384 0.49557 0.52038 0.52461 Eigenvalues --- 0.53574 0.54773 0.55488 0.56811 0.63206 Eigenvalues --- 0.64739 0.65514 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-9.74307501D-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= 1.48600726D-03 Quartic linear search produced a step of 0.06537. Iteration 1 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73033 R9 2.53359 -0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55799 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94143 0.00000 0.00000 0.00000 0.00000 2.94143 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89466 -0.00000 0.00000 -0.00000 -0.00000 2.89466 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63697 -0.00000 -0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 -0.00000 0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62262 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65251 R42 2.04321 0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 0.00000 -0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 0.00000 -0.00000 0.00000 -0.00000 2.69951 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 -0.00000 0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91270 0.00000 -0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 -0.00000 -0.00000 0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 -0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90973 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 -0.00000 -0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92594 0.00000 -0.00000 0.00000 0.00000 1.92594 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88351 0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91740 -0.00000 0.00000 -0.00001 -0.00001 1.91739 A22 1.90170 0.00000 -0.00000 0.00000 0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 -0.00000 -0.00000 -0.00000 1.90005 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90659 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 0.00000 2.14221 A28 2.10629 0.00000 -0.00000 0.00000 0.00000 2.10629 A29 2.03463 0.00000 -0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 0.00000 -0.00000 -0.00000 -0.00000 1.92267 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12103 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17843 0.00000 -0.00000 0.00000 0.00000 2.17844 A39 2.08191 -0.00000 -0.00000 -0.00000 -0.00000 2.08191 A40 2.04594 0.00000 -0.00000 0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13216 -0.00000 0.00000 -0.00000 -0.00000 2.13216 A43 2.05825 0.00000 -0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 -0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 0.00000 -0.00000 -0.00000 2.00216 A46 2.07487 -0.00000 0.00000 -0.00000 0.00000 2.07487 A47 2.20608 0.00000 -0.00000 0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12222 -0.00000 0.00000 -0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A54 1.92660 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A55 2.14142 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A56 2.21513 0.00000 0.00000 0.00001 0.00001 2.21514 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10881 -0.00000 -0.00000 -0.00000 -0.00000 2.10880 A59 2.25282 0.00000 0.00000 0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A62 2.12952 -0.00000 -0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08295 -0.00000 -0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 0.00000 -0.00000 -0.00000 2.07578 A66 2.00341 0.00000 -0.00000 0.00000 0.00000 2.00342 A67 2.12247 0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15728 -0.00000 0.00000 -0.00000 -0.00000 2.15728 A69 2.10808 0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A72 2.10865 0.00000 -0.00000 0.00000 0.00000 2.10865 A73 2.07383 -0.00000 -0.00000 -0.00000 -0.00000 2.07383 A74 2.10070 -0.00000 0.00000 0.00000 0.00000 2.10070 A75 2.08930 0.00000 -0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A78 2.08865 -0.00000 -0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09325 0.00000 -0.00000 -0.00000 -0.00000 2.09324 A83 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A84 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12674 0.00000 0.00000 0.00000 0.00000 -3.12673 D3 -0.00431 0.00000 -0.00000 0.00000 0.00000 -0.00431 D4 3.12627 0.00000 0.00000 0.00000 0.00000 3.12628 D5 -2.85343 -0.00000 -0.00000 -0.00000 -0.00000 -2.85343 D6 -0.76882 0.00000 -0.00000 -0.00000 -0.00000 -0.76882 D7 1.34083 0.00000 -0.00000 -0.00000 -0.00000 1.34083 D8 3.00634 -0.00000 -0.00000 -0.00001 -0.00001 3.00633 D9 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D10 -1.01137 0.00000 -0.00000 -0.00000 -0.00000 -1.01137 D11 1.06875 -0.00000 -0.00000 -0.00001 -0.00001 1.06873 D12 3.13648 -0.00000 -0.00000 -0.00001 -0.00001 3.13647 D13 1.94780 0.00000 -0.00000 -0.00002 -0.00002 1.94778 D14 -2.25527 -0.00000 -0.00000 -0.00002 -0.00003 -2.25530 D15 -0.18754 -0.00000 -0.00000 -0.00002 -0.00003 -0.18756 D16 -0.02028 0.00000 -0.00000 0.00001 0.00000 -0.02027 D17 3.13011 -0.00000 -0.00000 -0.00001 -0.00001 3.13010 D18 -2.99406 0.00000 0.00000 0.00002 0.00002 -2.99404 D19 0.15632 -0.00000 0.00000 0.00001 0.00001 0.15633 D20 -0.00437 -0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12712 -0.00000 -0.00000 -0.00000 -0.00001 3.12711 D22 0.00094 0.00000 -0.00000 0.00000 0.00000 0.00094 D23 -3.12784 -0.00000 0.00000 -0.00000 -0.00000 -3.12784 D24 -0.00194 -0.00000 -0.00000 -0.00001 -0.00001 -0.00194 D25 3.13259 0.00000 -0.00000 0.00000 0.00000 3.13259 D26 0.01762 -0.00000 0.00000 -0.00001 -0.00001 0.01762 D27 -3.13322 0.00000 -0.00000 0.00000 0.00000 -3.13322 D28 -0.00969 0.00000 -0.00000 0.00001 0.00001 -0.00968 D29 3.13913 0.00000 -0.00000 0.00000 0.00000 3.13913 D30 -0.93737 -0.00000 0.00000 -0.00001 -0.00001 -0.93738 D31 1.22060 -0.00000 -0.00000 -0.00001 -0.00001 1.22059 D32 -3.01249 -0.00000 0.00000 -0.00001 -0.00001 -3.01250 D33 -3.00807 -0.00000 0.00000 -0.00001 -0.00001 -3.00808 D34 -0.85010 -0.00000 0.00000 -0.00001 -0.00001 -0.85011 D35 1.19998 -0.00000 0.00000 -0.00001 -0.00000 1.19998 D36 1.16810 0.00000 0.00000 -0.00000 -0.00000 1.16809 D37 -2.95712 0.00000 -0.00000 -0.00000 -0.00000 -2.95712 D38 -0.90703 0.00000 0.00000 -0.00000 -0.00000 -0.90703 D39 1.23585 -0.00000 0.00000 0.00001 0.00001 1.23586 D40 -0.84528 0.00000 0.00000 0.00001 0.00001 -0.84526 D41 -2.95560 -0.00000 0.00000 0.00001 0.00001 -2.95559 D42 -2.99010 0.00000 0.00000 0.00001 0.00001 -2.99010 D43 1.21195 0.00000 0.00000 0.00001 0.00001 1.21197 D44 -0.89837 0.00000 0.00000 0.00001 0.00001 -0.89835 D45 -0.88641 -0.00000 0.00000 0.00000 0.00000 -0.88640 D46 -2.96753 -0.00000 0.00000 0.00001 0.00001 -2.96752 D47 1.20533 -0.00000 0.00000 0.00001 0.00001 1.20534 D48 -3.05775 0.00000 0.00000 0.00000 0.00000 -3.05774 D49 0.07228 0.00000 0.00000 0.00000 0.00001 0.07229 D50 1.15497 -0.00000 0.00000 -0.00000 0.00000 1.15497 D51 -1.99819 0.00000 0.00000 0.00000 0.00000 -1.99819 D52 -0.95657 -0.00000 0.00000 -0.00000 0.00000 -0.95657 D53 2.17346 -0.00000 0.00000 0.00000 0.00001 2.17346 D54 1.11576 0.00000 0.00000 0.00000 0.00000 1.11577 D55 -0.98285 0.00000 0.00000 -0.00000 0.00000 -0.98285 D56 -3.07502 0.00000 0.00000 0.00000 0.00000 -3.07502 D57 -1.05378 0.00000 0.00000 0.00000 0.00000 -1.05377 D58 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D59 1.03863 0.00000 0.00000 0.00000 0.00001 1.03863 D60 -3.12182 -0.00000 0.00000 -0.00000 -0.00000 -3.12182 D61 1.06275 -0.00000 0.00000 -0.00000 -0.00000 1.06275 D62 -1.02942 -0.00000 0.00000 -0.00000 -0.00000 -1.02942 D63 1.87890 -0.00000 -0.00000 -0.00002 -0.00003 1.87888 D64 -1.25183 -0.00000 -0.00000 -0.00002 -0.00002 -1.25185 D65 -2.23774 -0.00000 -0.00000 -0.00003 -0.00003 -2.23777 D66 0.91472 -0.00000 -0.00000 -0.00002 -0.00002 0.91469 D67 -0.15559 -0.00000 -0.00000 -0.00002 -0.00003 -0.15562 D68 2.99686 -0.00000 -0.00000 -0.00002 -0.00002 2.99684 D69 -0.00756 0.00000 0.00000 0.00000 0.00001 -0.00755 D70 3.12602 0.00000 0.00000 0.00000 0.00000 3.12603 D71 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00445 0.00000 -0.00000 0.00000 0.00000 -0.00445 D73 -3.12822 -0.00000 -0.00000 -0.00000 -0.00000 -3.12823 D74 0.01992 -0.00000 -0.00000 -0.00000 -0.00000 0.01992 D75 0.00249 -0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13255 -0.00000 0.00000 -0.00000 0.00000 -3.13255 D77 3.13665 0.00000 -0.00000 -0.00000 -0.00000 3.13665 D78 -0.00260 0.00000 -0.00000 0.00000 0.00000 -0.00260 D79 0.00291 0.00000 -0.00000 0.00000 0.00000 0.00291 D80 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D81 0.00082 0.00000 -0.00000 0.00000 -0.00000 0.00082 D82 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13573 D84 -0.00591 -0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D86 -3.12649 -0.00000 -0.00000 -0.00001 -0.00001 -3.12650 D87 3.13057 0.00000 -0.00000 0.00000 0.00000 3.13058 D88 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D89 -2.96827 0.00000 -0.00000 0.00000 -0.00000 -2.96827 D90 0.17533 0.00000 -0.00000 -0.00000 -0.00000 0.17533 D91 0.18779 -0.00000 -0.00000 -0.00001 -0.00001 0.18778 D92 -2.95180 -0.00000 -0.00000 -0.00001 -0.00001 -2.95181 D93 -3.14080 0.00000 -0.00000 0.00000 0.00000 -3.14080 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 0.00000 -0.00000 0.00000 0.00000 3.13914 D101 -3.13181 -0.00000 -0.00000 -0.00000 -0.00000 -3.13181 D102 0.02229 -0.00000 -0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12130 -0.00000 0.00000 -0.00000 -0.00000 -3.12130 D105 3.13353 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00611 0.00000 -0.00000 0.00000 0.00000 -0.00611 D108 3.13912 0.00000 -0.00000 0.00000 -0.00000 3.13912 D109 -0.00425 -0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13963 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12501 -0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 -0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 0.00000 -0.00000 0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-8.726942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762345 -1.631746 2.627280 2 9 0 -3.562789 -1.020771 1.750602 3 9 0 -6.953395 -0.906698 -1.481961 4 8 0 -0.769936 0.276616 -1.202687 5 7 0 -2.140067 1.986268 0.764568 6 7 0 1.556653 -1.067911 0.257502 7 7 0 -1.856121 2.696905 -0.348614 8 7 0 -3.727534 3.486316 0.631641 9 7 0 8.614612 0.925802 -1.746693 10 6 0 -1.498091 -0.215792 -0.101187 11 6 0 -0.872866 -1.581980 0.305559 12 6 0 -1.383092 0.793850 1.068976 13 6 0 -2.971806 -0.418692 -0.466374 14 6 0 -0.802223 -2.535841 -0.888253 15 6 0 0.489642 -1.405122 0.914491 16 6 0 -3.934387 -0.804850 0.467178 17 6 0 -3.417741 -0.207012 -1.772070 18 6 0 2.656347 -0.963644 1.077726 19 6 0 -5.274436 -0.975548 0.157872 20 6 0 -4.752198 -0.367052 -2.134470 21 6 0 -3.262284 2.458951 1.325576 22 6 0 2.412396 -1.232739 2.402210 23 6 0 -5.660153 -0.748937 -1.156788 24 6 0 3.943564 -0.572025 0.491261 25 6 0 -2.836940 3.584893 -0.382975 26 6 0 5.139960 -0.644451 1.221747 27 6 0 3.983749 -0.110166 -0.833613 28 6 0 6.343007 -0.258756 0.652413 29 6 0 5.181385 0.276686 -1.414851 30 6 0 6.368657 0.205319 -0.671781 31 6 0 7.606477 0.602228 -1.264172 32 1 0 -1.530534 -2.008509 1.069784 33 1 0 -0.332772 1.064096 1.200414 34 1 0 -1.767324 0.383387 2.001362 35 1 0 -0.134128 -2.134942 -1.651937 36 1 0 -1.794090 -2.674803 -1.326383 37 1 0 -0.424117 -3.510721 -0.569694 38 1 0 -0.986157 1.226126 -1.277114 39 1 0 -2.686452 0.085442 -2.517377 40 1 0 -5.988629 -1.272190 0.917269 41 1 0 -5.088513 -0.200774 -3.152125 42 1 0 -3.688579 2.036139 2.224219 43 1 0 3.095735 -1.208351 3.239743 44 1 0 -2.901126 4.328347 -1.165406 45 1 0 5.137411 -1.015979 2.241438 46 1 0 3.058466 -0.057131 -1.397199 47 1 0 7.264470 -0.319132 1.222480 48 1 0 5.205200 0.635713 -2.438809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455181 0.000000 3 F 8.771784 4.686009 0.000000 4 O 4.545148 4.266750 6.301856 0.000000 5 N 4.998371 3.469680 6.048493 2.944531 0.000000 6 N 2.562163 5.332940 8.687499 3.058255 4.821915 7 N 5.869372 4.597883 6.344496 2.786941 1.350853 8 N 7.094798 4.646832 5.845688 4.734377 2.188120 9 N 9.345094 12.818319 15.677723 9.422692 11.094780 10 C 3.815629 2.887921 5.669588 1.409247 2.451679 11 C 2.840207 3.104640 6.373701 2.395783 3.814299 12 C 3.593706 2.916940 6.358256 2.409138 1.444831 13 C 4.998608 2.372075 4.137948 2.423601 2.826807 14 C 3.952750 4.108493 6.390893 2.830164 4.997110 15 C 1.749106 4.155599 7.835190 2.982821 4.294109 16 C 5.235369 1.353471 3.594986 3.737883 3.331421 17 C 6.233560 3.618350 3.615878 2.751176 3.588518 18 C 2.536675 6.255691 9.944967 4.298597 5.639648 19 C 6.555250 2.338498 2.347913 4.869246 4.354848 20 C 7.394856 4.115316 2.358443 4.140162 4.556947 21 C 5.884376 3.518440 5.730110 4.167313 1.340720 22 C 1.712463 6.014346 10.144512 5.039908 5.811092 23 C 7.506465 3.595240 1.342795 4.996808 4.854273 24 C 3.975643 7.624476 11.079229 5.080032 6.605310 25 C 7.016396 5.127489 6.190910 3.986117 2.087604 26 C 4.702529 8.726920 12.394678 6.453922 7.754256 27 C 4.966934 8.028549 10.985260 4.783653 6.667109 28 C 6.076923 9.995573 13.482199 7.370344 8.775834 29 C 6.285606 9.389571 12.192530 5.955101 7.827911 30 C 6.759389 10.295866 13.392911 7.158663 8.810974 31 C 8.183897 11.682272 14.639473 8.382965 10.051193 32 H 2.797327 2.359914 6.093670 3.311258 4.052521 33 H 3.240801 3.883605 7.410251 2.566346 2.075254 34 H 3.294201 2.293083 6.379121 3.357397 2.058597 35 H 4.400974 4.957254 6.931081 2.534105 5.181473 36 H 4.822321 3.915604 5.456082 3.126510 5.120289 37 H 3.893440 4.629781 7.088345 3.855410 5.911143 38 H 5.144802 4.566688 6.340255 0.976659 2.465317 39 H 6.427319 4.495255 4.501470 2.331951 3.831820 40 H 6.973455 2.577277 2.611640 5.841898 5.045027 41 H 8.347559 5.199708 2.601070 4.762176 5.368144 42 H 5.781571 3.095938 5.749355 4.833020 2.128605 43 H 2.449302 6.825589 11.107227 6.073196 6.614053 44 H 7.957901 6.128129 6.627729 4.578197 3.128793 45 H 4.435002 8.714035 12.651610 6.959134 8.009763 46 H 4.893670 7.394475 10.048199 3.847841 5.989446 47 H 6.780416 10.862814 14.484713 8.413561 9.693805 48 H 7.109542 9.857623 12.293333 6.112217 8.126412 6 7 8 9 10 6 N 0.000000 7 N 5.117445 0.000000 8 N 6.985958 2.255273 0.000000 9 N 7.603057 10.711101 12.827365 0.000000 10 C 3.191587 2.945031 4.383270 10.309107 0.000000 11 C 2.483775 4.438872 5.826069 10.025615 1.556540 12 C 3.573058 2.419698 3.596811 10.387468 1.549801 13 C 4.631677 3.311429 4.126240 11.734223 1.531786 14 C 3.005308 5.365030 6.865414 10.069593 2.546828 15 C 1.297636 4.891285 6.464577 8.861730 2.529266 16 C 5.501335 4.152950 4.299296 12.859773 2.570130 17 C 5.441040 3.591325 4.417519 12.085589 2.544992 18 C 1.375850 5.983012 7.794555 6.859175 4.382747 19 C 6.832441 5.042649 4.746114 14.147373 3.860716 20 C 6.783387 4.578687 4.852809 13.434786 3.840096 21 C 6.066440 2.199278 1.324191 12.363254 3.507460 22 C 2.315002 6.421010 7.943748 7.767894 4.753218 23 C 7.360996 5.195924 4.987070 14.384773 4.326812 24 C 2.449058 6.710264 8.679608 5.391717 5.485390 25 C 6.431365 1.323521 1.353633 11.835055 4.039446 26 C 3.734859 7.910490 9.800200 4.832240 6.782154 27 C 2.828180 6.497612 8.633977 4.832374 5.531562 28 C 4.870305 8.772896 10.744385 3.509854 7.877346 29 C 4.212290 7.518032 9.688070 3.509775 6.825221 30 C 5.063602 8.599966 10.695650 2.592074 7.898648 31 C 6.457958 9.734818 11.847864 1.163556 9.214925 32 H 3.327950 4.925320 5.933960 10.930084 2.141509 33 H 3.000744 2.717746 4.208927 9.421266 2.165697 34 H 4.024443 3.298884 3.917491 11.051097 2.202774 35 H 2.764644 5.292510 7.051656 9.269175 2.819284 36 H 4.039588 5.460323 6.747700 11.021892 2.763233 37 H 3.251926 6.374490 7.830345 10.137391 3.497066 38 H 3.752805 1.944772 4.033231 9.616937 1.929769 39 H 5.199435 3.494671 4.750381 11.358443 2.709414 40 H 7.576827 5.868032 5.276127 15.006083 4.724211 41 H 7.519024 5.167647 5.455620 13.821001 4.711643 42 H 6.404339 3.227070 2.154260 12.975728 3.908573 43 H 3.358906 7.255908 8.683265 7.738033 5.766300 44 H 7.142553 2.102567 2.149731 12.021956 4.873425 45 H 4.093961 8.330868 10.072207 5.636190 7.082236 46 H 2.452580 5.730394 7.919723 5.653235 4.739940 47 H 5.837038 9.733961 11.647089 3.491236 8.862575 48 H 4.846063 7.647201 9.866476 3.491027 7.150081 11 12 13 14 15 11 C 0.000000 12 C 2.547096 0.000000 13 C 2.520847 2.520233 0.000000 14 C 1.529716 3.905764 3.060620 0.000000 15 C 1.502832 2.892486 3.855056 2.489443 0.000000 16 C 3.162746 3.070360 1.395421 3.826744 4.486919 17 C 3.561386 3.634978 1.395890 3.611857 4.890881 18 C 3.665231 4.405216 5.861512 4.277684 2.217241 19 C 4.445604 4.370748 2.449873 4.850730 5.829374 20 C 4.741204 4.791726 2.440288 4.675362 6.152287 21 C 4.804048 2.523840 3.402395 5.991735 5.401574 22 C 3.912909 4.504475 6.154761 4.781109 2.437213 23 C 5.074499 5.062359 2.795164 5.183109 6.522328 24 C 4.924681 5.529252 6.983045 5.318094 3.578093 25 C 5.570300 3.465799 4.006724 6.469835 6.135944 26 C 6.154058 6.681485 8.288635 6.583236 4.722127 27 C 5.201025 5.765420 6.972073 5.365857 4.116013 28 C 7.344389 7.808592 9.383124 7.655918 5.970320 29 C 6.562652 7.037699 8.237578 6.632585 5.501524 30 C 7.522585 7.966569 9.363538 7.679997 6.298619 31 C 8.895734 9.289384 10.657337 8.983042 7.708785 32 H 1.094758 2.806235 2.639046 2.154629 2.114073 33 H 2.845028 1.092465 3.455625 4.188372 2.618235 34 H 2.745627 1.088787 2.860739 4.219382 3.077978 35 H 2.164092 4.188210 3.521860 1.091002 2.740124 36 H 2.169367 4.235353 2.686386 1.093191 3.442243 37 H 2.165060 4.704699 4.007747 1.093084 2.733369 38 H 3.225392 2.418380 2.702874 3.786482 3.728885 39 H 3.746780 3.881047 2.131242 3.616005 4.907858 40 H 5.161511 5.050001 3.426974 5.635205 6.479636 41 H 5.624499 5.704132 3.426543 5.380514 7.007398 42 H 4.969937 2.862366 3.712041 6.238712 5.569129 43 H 4.949628 5.364785 7.153595 5.830665 3.498176 44 H 6.419466 4.448546 4.798752 7.183264 6.978248 45 H 6.339669 6.867830 8.570204 6.883618 4.849121 46 H 4.547518 5.151080 6.112393 4.616053 3.709426 47 H 8.285635 8.720241 10.375138 8.627892 6.868226 48 H 7.027988 7.465598 8.477364 6.967935 6.135644 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620858 6.751916 0.000000 19 C 1.385836 2.786151 7.983959 0.000000 20 C 2.762075 1.392021 8.096954 2.428546 0.000000 21 C 3.441071 4.089858 6.841475 4.148261 4.709358 22 C 6.648992 7.243427 1.373384 8.011903 8.524218 23 C 2.370372 2.387607 8.614135 1.388691 1.387833 24 C 7.881427 7.710040 1.467731 9.232849 9.085855 25 C 4.604019 4.079884 7.280044 5.199185 4.727982 26 C 9.107078 9.076813 2.508179 10.473829 10.449686 27 C 8.054286 7.461377 2.478637 9.351253 8.836006 28 C 10.293559 10.057485 3.777463 11.650037 11.440368 29 C 9.370648 8.620124 3.758613 10.647335 9.980397 30 C 10.414912 9.856686 4.267141 11.732195 11.231229 31 C 11.754530 11.065542 5.695632 13.054866 12.427139 32 H 2.755075 3.857859 4.315296 3.989411 4.831226 33 H 4.123376 4.468603 3.614085 5.446750 5.718476 34 H 2.908915 4.160677 4.715555 4.188674 5.155360 35 H 4.549919 3.809654 4.075506 5.571569 4.968385 36 H 3.360723 2.987453 5.339868 4.147686 3.837854 37 H 4.551794 4.617573 4.323291 5.521055 5.573461 38 H 3.982396 2.865566 4.858828 5.029502 4.178078 39 H 3.355225 1.084341 6.524634 3.870442 2.149110 40 H 2.154275 3.869963 8.651969 1.083860 3.414843 41 H 3.846592 2.167041 8.857565 3.404545 1.084609 42 H 3.349453 4.590796 7.111345 3.981832 5.089674 43 H 7.567862 8.279270 2.219743 8.922550 9.548822 44 H 5.484767 4.604825 7.995143 5.959443 5.139292 45 H 9.246085 9.484371 2.740920 10.618354 10.833930 46 H 7.275642 6.488779 2.666217 8.526370 7.851503 47 H 11.234803 11.094572 4.655228 12.601128 12.476847 48 H 9.698043 8.689640 4.628241 10.916121 10.012389 21 22 23 24 25 21 C 0.000000 22 C 6.854904 0.000000 23 C 4.711948 8.835530 0.000000 24 C 7.861752 2.536286 9.745704 0.000000 25 C 2.089930 7.649991 5.229857 8.001218 0.000000 26 C 8.957655 3.029716 11.059421 1.403645 9.170246 27 C 7.985453 3.768272 9.670436 1.403645 7.770350 28 C 10.005034 4.411365 12.148636 2.425167 10.005853 29 C 9.141540 4.951325 10.893000 2.426061 8.735132 30 C 10.090754 5.212431 12.076346 2.799644 9.810604 31 C 11.326261 6.617245 13.335691 4.228161 10.896686 32 H 4.798186 4.233660 4.857767 5.688930 5.924808 33 H 3.247049 3.775673 6.101187 4.633232 3.890038 34 H 2.645668 4.499178 5.139084 5.983934 4.132649 35 H 6.305141 4.871844 5.718666 4.864522 6.452284 36 H 5.961872 5.803144 4.322519 6.375435 6.415711 37 H 6.876352 4.697576 5.948798 5.370120 7.496953 38 H 3.670777 5.579750 5.075588 5.537387 3.128683 39 H 4.553396 7.206816 3.374950 7.310354 4.101765 40 H 4.639083 8.531344 2.164118 9.965951 5.934226 41 H 5.518972 9.390379 2.146771 9.746307 5.202792 42 H 1.080768 6.923809 4.803640 8.249562 3.149824 43 H 7.585351 1.081207 9.808472 2.945824 8.443690 44 H 3.135293 8.478625 5.778505 8.579509 1.081222 45 H 9.136127 2.738346 11.322837 2.164598 9.573183 46 H 7.327759 4.029264 8.749327 2.148207 7.003485 47 H 10.887649 5.076323 13.148822 3.409846 10.947939 48 H 9.444209 5.892906 11.027998 3.411110 8.809094 26 27 28 29 30 26 C 0.000000 27 C 2.418013 0.000000 28 C 1.385722 2.792213 0.000000 29 C 2.793181 1.386298 2.430976 0.000000 30 C 2.411898 2.411122 1.403393 1.402449 0.000000 31 C 3.717218 3.717128 2.451723 2.451480 1.428517 32 H 6.810230 6.134652 8.076416 7.513015 8.386376 33 H 5.733270 4.914114 6.827611 6.153499 7.010832 34 H 7.026722 6.430826 8.246787 7.743801 8.565722 35 H 6.188346 4.661146 7.126246 5.841818 6.980240 36 H 7.661353 6.340631 8.715805 7.574718 8.680671 37 H 6.510278 5.573393 7.606760 6.817653 7.743459 38 H 6.875513 5.165495 7.722992 6.241713 7.449952 39 H 8.704397 6.882217 9.575865 7.947012 9.242056 40 H 11.150438 10.191380 12.376044 11.515512 12.546340 41 H 11.133250 9.364275 12.048134 10.426739 11.729611 42 H 9.280820 8.533556 10.410084 9.747552 10.624816 43 H 2.927310 4.311242 4.259200 5.312298 5.292494 44 H 9.751219 8.198292 10.478549 9.044620 10.157357 45 H 1.085269 3.406960 2.133507 3.878320 3.390336 46 H 3.396533 1.084707 3.876825 2.149077 3.398894 47 H 2.149273 3.877410 1.085225 3.413174 2.160035 48 H 3.878498 2.150566 3.413259 1.085338 2.158996 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325814 3.300394 0.000000 34 H 9.928734 2.577804 1.778433 0.000000 35 H 8.219454 3.061651 4.290596 4.728203 0.000000 36 H 9.955574 2.501005 4.743366 4.519638 1.775643 37 H 9.049259 2.483684 4.906177 4.855780 1.774292 38 H 8.615265 4.033255 2.567355 3.474023 3.487582 39 H 10.381810 4.311439 4.507721 4.620885 3.491912 40 H 13.896008 4.521066 6.125939 4.662146 6.451384 41 H 12.859703 5.809616 6.569746 6.158731 5.526074 42 H 11.908118 4.727478 3.640671 2.544106 6.712424 43 H 6.626480 5.172170 4.591028 5.264652 5.934570 44 H 11.149145 6.857867 4.780050 5.184268 7.047489 45 H 4.583032 6.842469 5.944185 7.049200 6.648276 46 H 4.597484 5.563524 4.416473 5.918828 3.817702 47 H 2.673819 8.957087 7.722168 9.092496 8.142401 48 H 2.673392 8.041906 6.640526 8.270120 6.066640 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984022 4.822246 0.000000 39 H 3.135878 4.673758 2.393829 0.000000 40 H 4.959381 6.179472 6.006799 4.954224 0.000000 41 H 4.506371 6.275451 4.730859 2.500944 4.303268 42 H 6.195873 7.016431 4.496503 5.224195 4.235964 43 H 6.849114 5.674687 6.556716 8.261478 9.376760 44 H 7.091936 8.242659 3.647377 4.458268 6.725788 45 H 7.970366 6.712436 7.409813 9.223464 11.207490 46 H 5.514029 4.973975 4.245015 5.854845 9.417168 47 H 9.700690 8.515427 8.758347 10.638188 13.290828 48 H 7.822216 7.237107 6.327008 7.911204 11.840827 41 42 43 44 45 41 H 0.000000 42 H 5.989046 0.000000 43 H 10.433269 7.588473 0.000000 44 H 5.407833 4.166997 9.274842 0.000000 45 H 11.589849 9.338834 2.280802 10.236527 0.000000 46 H 8.335086 7.938455 4.777857 7.402897 4.298962 47 H 13.105241 11.248113 4.715762 11.429803 2.459319 48 H 10.352249 10.139247 6.332169 8.998312 4.963607 46 47 48 46 H 0.000000 47 H 4.962038 0.000000 48 H 2.484644 4.307825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865680 0.0627923 0.0601807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0829032981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0286489820 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001678 -0.000001945 -0.000001078 2 9 0.000000919 -0.000001182 0.000001122 3 9 -0.000001261 0.000000820 0.000002509 4 8 -0.000001115 0.000000651 0.000000563 5 7 -0.000000225 0.000000011 0.000003017 6 7 -0.000000428 -0.000000700 -0.000001208 7 7 -0.000000507 0.000000481 0.000003593 8 7 0.000000494 0.000000194 0.000004384 9 7 -0.000001256 0.000001106 -0.000003199 10 6 -0.000000544 0.000000037 0.000000811 11 6 0.000000512 -0.000000616 -0.000000718 12 6 0.000000409 -0.000001231 0.000000952 13 6 0.000000043 0.000000357 0.000001256 14 6 -0.000000409 0.000001107 -0.000000867 15 6 0.000000664 -0.000000078 -0.000002146 16 6 0.000001137 -0.000000163 0.000001102 17 6 -0.000000324 0.000001083 0.000001981 18 6 0.000001362 -0.000000388 -0.000001610 19 6 -0.000000866 -0.000000231 0.000001184 20 6 -0.000001030 0.000001334 0.000001776 21 6 0.000001119 -0.000001666 0.000002650 22 6 0.000000808 -0.000001578 -0.000002111 23 6 0.000000207 0.000000648 0.000003216 24 6 -0.000000105 -0.000000467 -0.000002543 25 6 -0.000000182 -0.000000097 0.000002733 26 6 0.000000249 -0.000000663 -0.000003169 27 6 -0.000000320 0.000000306 -0.000000932 28 6 0.000000241 -0.000000180 -0.000003830 29 6 -0.000000473 0.000001059 -0.000002413 30 6 -0.000000594 0.000000301 -0.000002297 31 6 0.000000356 0.000001329 -0.000003908 32 1 0.000000498 -0.000000894 -0.000000463 33 1 0.000000656 -0.000000836 0.000000834 34 1 0.000000978 -0.000001218 0.000001243 35 1 -0.000000844 0.000001016 -0.000001280 36 1 -0.000000702 0.000000746 -0.000001070 37 1 -0.000000114 0.000000152 -0.000002278 38 1 -0.000000652 0.000000750 0.000001190 39 1 -0.000001249 0.000001730 0.000001239 40 1 0.000000660 -0.000000690 0.000002107 41 1 -0.000001406 0.000002026 0.000002433 42 1 0.000001063 -0.000001686 0.000003166 43 1 0.000001535 -0.000002102 -0.000002200 44 1 -0.000000782 0.000000876 0.000004424 45 1 0.000001130 -0.000001465 -0.000002929 46 1 -0.000000791 0.000001006 -0.000001636 47 1 0.000000563 -0.000000713 -0.000003674 48 1 -0.000001102 0.000001664 -0.000001924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004424 RMS 0.000001541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001142 RMS 0.000000208 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -5.32D-11 DEPred=-8.73D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 9.85D-05 DXMaxT set to 3.02D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00292 0.00321 0.00378 0.00649 Eigenvalues --- 0.00761 0.01032 0.01279 0.01411 0.01528 Eigenvalues --- 0.01812 0.01864 0.01926 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02154 0.02165 0.02168 Eigenvalues --- 0.02180 0.02197 0.02199 0.02201 0.02223 Eigenvalues --- 0.02229 0.02244 0.02252 0.02263 0.02311 Eigenvalues --- 0.02425 0.02471 0.02511 0.02815 0.04068 Eigenvalues --- 0.04924 0.05143 0.05342 0.05608 0.05650 Eigenvalues --- 0.05692 0.05889 0.06181 0.06698 0.06863 Eigenvalues --- 0.07851 0.08334 0.08552 0.09193 0.12624 Eigenvalues --- 0.14968 0.15097 0.15921 0.15976 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16010 0.16010 Eigenvalues --- 0.16055 0.16116 0.16300 0.16436 0.17159 Eigenvalues --- 0.17706 0.19299 0.20473 0.21824 0.22131 Eigenvalues --- 0.22636 0.22797 0.23441 0.24015 0.24260 Eigenvalues --- 0.24497 0.24804 0.24967 0.25009 0.25093 Eigenvalues --- 0.25233 0.25497 0.25899 0.26470 0.27500 Eigenvalues --- 0.27959 0.28729 0.30043 0.31727 0.32076 Eigenvalues --- 0.32958 0.33708 0.34249 0.34451 0.34461 Eigenvalues --- 0.34606 0.34690 0.34861 0.35328 0.35348 Eigenvalues --- 0.35353 0.35414 0.35443 0.35500 0.35567 Eigenvalues --- 0.35623 0.35908 0.35941 0.36149 0.36247 Eigenvalues --- 0.37145 0.41372 0.41581 0.42060 0.42408 Eigenvalues --- 0.43009 0.44776 0.45087 0.45595 0.46218 Eigenvalues --- 0.46537 0.46850 0.47413 0.47553 0.48286 Eigenvalues --- 0.48975 0.49536 0.49706 0.50978 0.52077 Eigenvalues --- 0.52786 0.53731 0.56212 0.56739 0.61572 Eigenvalues --- 0.64935 0.67103 1.26940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.31976204D-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= 1.46714255D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53751 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73033 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94143 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89466 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65251 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90973 0.00000 0.00000 -0.00000 -0.00000 1.90973 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92594 0.00000 0.00000 0.00000 0.00000 1.92594 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92267 0.00000 0.00000 0.00000 0.00000 1.92267 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08191 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 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0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.988154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631711 2.627283 2 9 0 -3.562802 -1.020770 1.750594 3 9 0 -6.953376 -0.906711 -1.482003 4 8 0 -0.769937 0.276649 -1.202663 5 7 0 -2.140095 1.986268 0.764604 6 7 0 1.556662 -1.067910 0.257499 7 7 0 -1.856144 2.696928 -0.348561 8 7 0 -3.727590 3.486288 0.631673 9 7 0 8.614635 0.925732 -1.746722 10 6 0 -1.498092 -0.215775 -0.101172 11 6 0 -0.872860 -1.581965 0.305561 12 6 0 -1.383107 0.793855 1.069002 13 6 0 -2.971802 -0.418682 -0.466373 14 6 0 -0.802216 -2.535815 -0.888261 15 6 0 0.489648 -1.405106 0.914490 16 6 0 -3.934389 -0.804849 0.467167 17 6 0 -3.417725 -0.206999 -1.772072 18 6 0 2.656355 -0.963631 1.077724 19 6 0 -5.274435 -0.975555 0.157847 20 6 0 -4.752176 -0.367047 -2.134487 21 6 0 -3.262333 2.458919 1.325597 22 6 0 2.412399 -1.232704 2.402212 23 6 0 -5.660140 -0.748942 -1.156816 24 6 0 3.943574 -0.572028 0.491255 25 6 0 -2.836982 3.584894 -0.382930 26 6 0 5.139963 -0.644407 1.221756 27 6 0 3.983769 -0.110230 -0.833640 28 6 0 6.343013 -0.258729 0.652415 29 6 0 5.181406 0.276605 -1.414885 30 6 0 6.368673 0.205283 -0.671800 31 6 0 7.606496 0.602173 -1.264198 32 1 0 -1.530526 -2.008505 1.069782 33 1 0 -0.332790 1.064111 1.200442 34 1 0 -1.767335 0.383381 2.001384 35 1 0 -0.134125 -2.134906 -1.651944 36 1 0 -1.794082 -2.674779 -1.326390 37 1 0 -0.424103 -3.510695 -0.569713 38 1 0 -0.986169 1.226157 -1.277087 39 1 0 -2.686431 0.085464 -2.517372 40 1 0 -5.988634 -1.272204 0.917236 41 1 0 -5.088481 -0.200767 -3.152145 42 1 0 -3.688634 2.036081 2.224226 43 1 0 3.095735 -1.208308 3.239747 44 1 0 -2.901169 4.328360 -1.165349 45 1 0 5.137408 -1.015883 2.241466 46 1 0 3.058490 -0.057230 -1.397235 47 1 0 7.264470 -0.319068 1.222493 48 1 0 5.205229 0.635584 -2.438860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455195 0.000000 3 F 8.771789 4.686010 0.000000 4 O 4.545132 4.266746 6.301849 0.000000 5 N 4.998353 3.469661 6.048492 2.944533 0.000000 6 N 2.562163 5.332961 8.687498 3.058264 4.821947 7 N 5.869351 4.597871 6.344501 2.786950 1.350853 8 N 7.094782 4.646795 5.845662 4.734373 2.188120 9 N 9.345096 12.818348 15.677720 9.422711 11.094851 10 C 3.815618 2.887920 5.669587 1.409246 2.451680 11 C 2.840207 3.104650 6.373699 2.395784 3.814302 12 C 3.593689 2.916933 6.358258 2.409137 1.444831 13 C 4.998603 2.372074 4.137948 2.423596 2.826805 14 C 3.952760 4.108498 6.390876 2.830166 4.997111 15 C 1.749107 4.155615 7.835189 2.982816 4.294116 16 C 5.235375 1.353472 3.594986 3.737878 3.331411 17 C 6.233550 3.618349 3.615878 2.751167 3.588522 18 C 2.536675 6.255711 9.944967 4.298597 5.639670 19 C 6.555258 2.338499 2.347913 4.869240 4.354841 20 C 7.394851 4.115316 2.358444 4.140153 4.556950 21 C 5.884362 3.518400 5.730086 4.167307 1.340720 22 C 1.712463 6.014361 10.144513 5.039894 5.811088 23 C 7.506467 3.595240 1.342795 4.996802 4.854271 24 C 3.975643 7.624499 11.079228 5.080039 6.605348 25 C 7.016376 5.127463 6.190895 3.986116 2.087604 26 C 4.702529 8.726937 12.394676 6.453919 7.754269 27 C 4.966934 8.028578 10.985258 4.783677 6.667188 28 C 6.076923 9.995593 13.482196 7.370346 8.775860 29 C 6.285607 9.389601 12.192526 5.955126 7.827995 30 C 6.759391 10.295892 13.392907 7.158677 8.811032 31 C 8.183900 11.682300 14.639469 8.382981 10.051258 32 H 2.797330 2.359930 6.093675 3.311258 4.052520 33 H 3.240781 3.883603 7.410251 2.566342 2.075254 34 H 3.294184 2.293084 6.379134 3.357397 2.058597 35 H 4.400983 4.957256 6.931056 2.534108 5.181476 36 H 4.822329 3.915603 5.456060 3.126516 5.120287 37 H 3.893460 4.629794 7.088330 3.855412 5.911146 38 H 5.144787 4.566680 6.340243 0.976658 2.465323 39 H 6.427305 4.495255 4.501469 2.331943 3.831828 40 H 6.973469 2.577279 2.611640 5.841893 5.045016 41 H 8.347551 5.199707 2.601070 4.762166 5.368149 42 H 5.781558 3.095884 5.749322 4.833008 2.128603 43 H 2.449300 6.825603 11.107228 6.073180 6.614043 44 H 7.957881 6.128105 6.627716 4.578199 3.128793 45 H 4.435002 8.714048 12.651609 6.959123 8.009750 46 H 4.893670 7.394508 10.048197 3.847880 5.989551 47 H 6.780416 10.862831 14.484709 8.413558 9.693817 48 H 7.109544 9.857657 12.293329 6.112252 8.126519 6 7 8 9 10 6 N 0.000000 7 N 5.117476 0.000000 8 N 6.985989 2.255273 0.000000 9 N 7.603058 10.711172 12.827460 0.000000 10 C 3.191599 2.945037 4.383263 10.309128 0.000000 11 C 2.483776 4.438880 5.826064 10.025616 1.556542 12 C 3.573087 2.419697 3.596811 10.387519 1.549801 13 C 4.631682 3.311434 4.126222 11.734234 1.531784 14 C 3.005298 5.365039 6.865401 10.069575 2.546829 15 C 1.297636 4.891291 6.464582 8.861730 2.529266 16 C 5.501346 4.152946 4.299266 12.859791 2.570128 17 C 5.441034 3.591338 4.417508 12.085586 2.544990 18 C 1.375851 5.983029 7.794581 6.859176 4.382752 19 C 6.832448 5.042647 4.746081 14.147386 3.860715 20 C 6.783381 4.578698 4.852793 13.434778 3.840093 21 C 6.066471 2.199278 1.324191 12.363340 3.507450 22 C 2.315002 6.420998 7.943749 7.767898 4.753211 23 C 7.360996 5.195930 4.987045 14.384774 4.326811 24 C 2.449058 6.710297 8.679654 5.391719 5.485400 25 C 6.431395 1.323521 1.353634 11.835143 4.039443 26 C 3.734862 7.910495 9.800221 4.832240 6.782156 27 C 2.828176 6.497693 8.634068 4.832376 5.531586 28 C 4.870307 8.772915 10.744423 3.509853 7.877352 29 C 4.212287 7.518119 9.688172 3.509778 6.825246 30 C 5.063602 8.600023 10.695726 2.592074 7.898664 31 C 6.457958 9.734883 11.847951 1.163557 9.214944 32 H 3.327950 4.925325 5.933951 10.930083 2.141510 33 H 3.000781 2.717740 4.208931 9.421324 2.165696 34 H 4.024468 3.298884 3.917492 11.051142 2.202777 35 H 2.764637 5.292521 7.051646 9.269158 2.819284 36 H 4.039582 5.460333 6.747681 11.021876 2.763234 37 H 3.251909 6.374499 7.830334 10.137357 3.497068 38 H 3.752824 1.944784 4.033230 9.616977 1.929769 39 H 5.199425 3.494690 4.750379 11.358434 2.709412 40 H 7.576838 5.868026 5.276088 15.006100 4.724210 41 H 7.519012 5.167661 5.455610 13.820984 4.711640 42 H 6.404367 3.227069 2.154262 12.975813 3.908556 43 H 3.358907 7.255889 8.683262 7.738040 5.766291 44 H 7.142583 2.102567 2.149731 12.022047 4.873424 45 H 4.093968 8.330845 10.072198 5.636188 7.082231 46 H 2.452572 5.730508 7.919840 5.653238 4.739974 47 H 5.837041 9.733964 11.647111 3.491234 8.862577 48 H 4.846058 7.647318 9.866607 3.491030 7.150113 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520846 2.520232 0.000000 14 C 1.529716 3.905767 3.060612 0.000000 15 C 1.502831 2.892493 3.855055 2.489443 0.000000 16 C 3.162750 3.070358 1.395420 3.826740 4.486927 17 C 3.561380 3.634980 1.395890 3.611841 4.890873 18 C 3.665233 4.405234 5.861514 4.277682 2.217242 19 C 4.445606 4.370748 2.449873 4.850721 5.829380 20 C 4.741198 4.791728 2.440288 4.675342 6.152280 21 C 4.804040 2.523840 3.402374 5.991720 5.401580 22 C 3.912909 4.504471 6.154757 4.781115 2.437214 23 C 5.074497 5.062361 2.795165 5.183094 6.522327 24 C 4.924682 5.529282 6.983050 5.318086 3.578093 25 C 5.570299 3.465798 4.006714 6.469831 6.135949 26 C 6.154062 6.681496 8.288635 6.583243 4.722130 27 C 5.201021 5.765481 6.972086 5.365826 4.116010 28 C 7.344392 7.808612 9.383126 7.655919 5.970322 29 C 6.562649 7.037761 8.237591 6.632554 5.501521 30 C 7.522585 7.966612 9.363546 7.679981 6.298619 31 C 8.895734 9.289431 10.657347 8.983024 7.708786 32 H 1.094758 2.806235 2.639050 2.154629 2.114074 33 H 2.845032 1.092466 3.455623 4.188378 2.618245 34 H 2.745631 1.088787 2.860746 4.219385 3.077986 35 H 2.164093 4.188215 3.521848 1.091002 2.740125 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165060 4.704703 4.007742 1.093085 2.733369 38 H 3.225394 2.418383 2.702867 3.786483 3.728886 39 H 3.746773 3.881050 2.131243 3.615989 4.907846 40 H 5.161515 5.050000 3.426973 5.635199 6.479645 41 H 5.624491 5.704134 3.426542 5.380492 7.007387 42 H 4.969922 2.862363 3.712012 6.238687 5.569131 43 H 4.949627 5.364776 7.153589 5.830672 3.498176 44 H 6.419467 4.448546 4.798746 7.183264 6.978252 45 H 6.339677 6.867820 8.570200 6.883641 4.849128 46 H 4.547510 5.151161 6.112411 4.616003 3.709420 47 H 8.285639 8.720250 10.375137 8.627901 6.868228 48 H 7.027982 7.465676 8.477382 6.967892 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620868 6.751909 0.000000 19 C 1.385836 2.786151 7.983967 0.000000 20 C 2.762073 1.392020 8.096947 2.428545 0.000000 21 C 3.441039 4.089844 6.841503 4.148229 4.709342 22 C 6.648998 7.243415 1.373384 8.011910 8.524209 23 C 2.370372 2.387607 8.614136 1.388690 1.387834 24 C 7.881439 7.710033 1.467731 9.232858 9.085846 25 C 4.603999 4.079881 7.280065 5.199164 4.727975 26 C 9.107086 9.076803 2.508179 10.473836 10.449676 27 C 8.054304 7.461375 2.478635 9.351265 8.836000 28 C 10.293569 10.057476 3.777463 11.650044 11.440358 29 C 9.370666 8.620122 3.758613 10.647347 9.980389 30 C 10.414927 9.856680 4.267142 11.732205 11.231220 31 C 11.754546 11.065538 5.695634 13.054877 12.427130 32 H 2.755085 3.857860 4.315297 3.989419 4.831228 33 H 4.123375 4.468600 3.614109 5.446750 5.718473 34 H 2.908924 4.160686 4.715572 4.188685 5.155371 35 H 4.549911 3.809630 4.075506 5.571554 4.968357 36 H 3.360713 2.987438 5.339867 4.147671 3.837834 37 H 4.551794 4.617559 4.323286 5.521051 5.573443 38 H 3.982387 2.865555 4.858836 5.029492 4.178066 39 H 3.355224 1.084342 6.524621 3.870442 2.149109 40 H 2.154276 3.869963 8.651982 1.083860 3.414843 41 H 3.846591 2.167041 8.857552 3.404544 1.084609 42 H 3.349409 4.590773 7.111373 3.981788 5.089649 43 H 7.567867 8.279257 2.219744 8.922556 9.548812 44 H 5.484751 4.604826 7.995162 5.959425 5.139289 45 H 9.246090 9.484360 2.740922 10.618360 10.833921 46 H 7.275664 6.488781 2.666215 8.526384 7.851498 47 H 11.234810 11.094560 4.655228 12.601134 12.476835 48 H 9.698064 8.689642 4.628241 10.916135 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854908 0.000000 23 C 4.711924 8.835530 0.000000 24 C 7.861797 2.536286 9.745704 0.000000 25 C 2.089930 7.649985 5.229842 8.001258 0.000000 26 C 8.957678 3.029716 11.059420 1.403645 9.170260 27 C 7.985538 3.768274 9.670438 1.403645 7.770439 28 C 10.005072 4.411366 12.148634 2.425168 10.005883 29 C 9.141634 4.951328 10.893001 2.426062 8.735231 30 C 10.090825 5.212433 12.076345 2.799645 9.810673 31 C 11.326340 6.617249 13.335691 4.228163 10.896765 32 H 4.798174 4.233662 4.857772 5.688930 5.924804 33 H 3.247056 3.775669 6.101187 4.633270 3.890037 34 H 2.645669 4.499174 5.139096 5.983960 4.132648 35 H 6.305130 4.871851 5.718644 4.864516 6.452282 36 H 5.961849 5.803149 4.322500 6.375429 6.415704 37 H 6.876340 4.697587 5.948786 5.370104 7.496950 38 H 3.670775 5.579740 5.075577 5.537406 3.128684 39 H 4.553390 7.206798 3.374951 7.310342 4.101769 40 H 4.639047 8.531357 2.164117 9.965965 5.934200 41 H 5.518960 9.390366 2.146771 9.746292 5.202790 42 H 1.080768 6.923817 4.803606 8.249607 3.149825 43 H 7.585351 1.081207 9.808472 2.945826 8.443678 44 H 3.135293 8.478616 5.778494 8.579548 1.081222 45 H 9.136122 2.738344 11.322837 2.164599 9.573166 46 H 7.327866 4.029265 8.749330 2.148206 7.003604 47 H 10.887673 5.076324 13.148819 3.409846 10.947952 48 H 9.444326 5.892909 11.028000 3.411110 8.809225 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717218 3.717129 2.451723 2.451481 1.428518 32 H 6.810234 6.134648 8.076418 7.513011 8.386376 33 H 5.733282 4.914188 6.827635 6.153573 7.010883 34 H 7.026730 6.430879 8.246804 7.743856 8.565761 35 H 6.188356 4.661114 7.126249 5.841785 6.980225 36 H 7.661360 6.340605 8.715807 7.574691 8.680657 37 H 6.510284 5.573343 7.606756 6.817602 7.743430 38 H 6.875516 5.165545 7.723003 6.241765 7.449984 39 H 8.704380 6.882210 9.575849 7.947004 9.242045 40 H 11.150450 10.191396 12.376057 11.515528 12.546355 41 H 11.133234 9.364261 12.048116 10.426722 11.729593 42 H 9.280846 8.533637 10.410125 9.747641 10.624886 43 H 2.927310 4.311248 4.259203 5.312306 5.292501 44 H 9.751230 8.198383 10.478576 9.044723 10.157427 45 H 1.085269 3.406959 2.133506 3.878320 3.390336 46 H 3.396531 1.084708 3.876824 2.149077 3.398894 47 H 2.149273 3.877409 1.085225 3.413173 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325870 3.300396 0.000000 34 H 9.928777 2.577805 1.778432 0.000000 35 H 8.219438 3.061651 4.290604 4.728208 0.000000 36 H 9.955558 2.501005 4.743369 4.519639 1.775642 37 H 9.049227 2.483685 4.906184 4.855784 1.774291 38 H 8.615301 4.033256 2.567356 3.474027 3.487584 39 H 10.381800 4.311438 4.507717 4.620893 3.491887 40 H 13.896024 4.521077 6.125940 4.662156 6.451373 41 H 12.859685 5.809615 6.569743 6.158742 5.526042 42 H 11.908197 4.727457 3.640679 2.544104 6.712403 43 H 6.626487 5.172170 4.591017 5.264643 5.934578 44 H 11.149227 6.857866 4.780048 5.184269 7.047490 45 H 4.583032 6.842477 5.944172 7.049189 6.648302 46 H 4.597485 5.563516 4.416573 5.918897 3.817644 47 H 2.673818 8.957091 7.722178 9.092503 8.142412 48 H 2.673392 8.041901 6.640618 8.270189 6.066593 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984024 4.822247 0.000000 39 H 3.135868 4.673743 2.393820 0.000000 40 H 4.959368 6.179471 6.006789 4.954224 0.000000 41 H 4.506349 6.275429 4.730847 2.500942 4.303268 42 H 6.195837 7.016408 4.496497 5.224181 4.235914 43 H 6.849120 5.674700 6.556703 8.261459 9.376774 44 H 7.091934 8.242659 3.647379 4.458278 6.725765 45 H 7.970388 6.712468 7.409802 9.223447 11.207502 46 H 5.513985 4.973899 4.245089 5.854842 9.417185 47 H 9.700698 8.515436 8.758349 10.638171 13.290839 48 H 7.822176 7.237038 6.327077 7.911200 11.840844 41 42 43 44 45 41 H 0.000000 42 H 5.989025 0.000000 43 H 10.433255 7.588478 0.000000 44 H 5.407835 4.166997 9.274827 0.000000 45 H 11.589835 9.338833 2.280795 10.236506 0.000000 46 H 8.335073 7.938552 4.777863 7.403020 4.298961 47 H 13.105223 11.248142 4.715763 11.429812 2.459319 48 H 10.352233 10.139357 6.332178 8.998451 4.963607 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484645 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0826168293 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0283624512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3241 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1869. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1336 232. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001120 -0.000001320 -0.000001376 2 9 0.000000743 -0.000001258 0.000000762 3 9 -0.000001516 0.000000766 0.000002489 4 8 0.000000103 0.000001007 0.000000053 5 7 -0.000000078 -0.000000373 0.000002900 6 7 -0.000000128 0.000000047 -0.000001000 7 7 -0.000000607 -0.000000141 0.000002388 8 7 -0.000000011 -0.000000706 0.000003359 9 7 -0.000001353 0.000001105 -0.000003257 10 6 -0.000000890 -0.000000319 0.000001486 11 6 0.000000423 -0.000000055 -0.000001082 12 6 0.000000945 -0.000001172 0.000001030 13 6 -0.000000415 0.000000345 0.000000871 14 6 -0.000000522 0.000000660 -0.000000989 15 6 0.000000854 -0.000000899 -0.000001289 16 6 0.000000738 -0.000000442 0.000002017 17 6 -0.000000660 0.000001098 0.000001555 18 6 0.000000785 -0.000000563 -0.000001836 19 6 -0.000000716 -0.000000211 0.000001295 20 6 -0.000001483 0.000001254 0.000001963 21 6 0.000001625 -0.000001430 0.000003415 22 6 0.000001059 -0.000002043 -0.000002048 23 6 0.000000885 0.000000846 0.000002873 24 6 0.000000117 -0.000000310 -0.000002418 25 6 0.000000155 0.000000999 0.000004122 26 6 0.000000771 -0.000000606 -0.000003143 27 6 -0.000000367 0.000000564 -0.000001711 28 6 -0.000000136 -0.000000435 -0.000003351 29 6 -0.000000489 0.000000918 -0.000002087 30 6 -0.000000467 0.000000505 -0.000002800 31 6 0.000000086 0.000001209 -0.000003620 32 1 0.000000456 -0.000000789 -0.000000353 33 1 0.000000526 -0.000000649 0.000000867 34 1 0.000000867 -0.000001464 0.000001114 35 1 -0.000000742 0.000001131 -0.000001330 36 1 -0.000000612 0.000000770 -0.000000980 37 1 -0.000000167 0.000000331 -0.000002247 38 1 -0.000000536 0.000000901 0.000001432 39 1 -0.000001279 0.000001597 0.000001386 40 1 0.000000666 -0.000000717 0.000002204 41 1 -0.000001461 0.000002042 0.000002369 42 1 0.000000886 -0.000001429 0.000003196 43 1 0.000001682 -0.000002074 -0.000002311 44 1 -0.000000768 0.000000801 0.000004330 45 1 0.000001130 -0.000001508 -0.000002934 46 1 -0.000000628 0.000001032 -0.000001640 47 1 0.000000640 -0.000000747 -0.000003557 48 1 -0.000001233 0.000001730 -0.000002116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004330 RMS 0.000001532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000155 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -4.55D-13 DEPred=-3.99D-11 R= 1.14D-02 Trust test= 1.14D-02 RLast= 1.18D-04 DXMaxT set to 1.51D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00145 0.00294 0.00335 0.00373 0.00641 Eigenvalues --- 0.00755 0.01026 0.01256 0.01417 0.01528 Eigenvalues --- 0.01812 0.01862 0.01926 0.02046 0.02059 Eigenvalues --- 0.02122 0.02128 0.02164 0.02167 0.02171 Eigenvalues --- 0.02176 0.02197 0.02199 0.02201 0.02222 Eigenvalues --- 0.02236 0.02244 0.02254 0.02265 0.02411 Eigenvalues --- 0.02459 0.02505 0.02538 0.02886 0.04075 Eigenvalues --- 0.04929 0.05183 0.05348 0.05623 0.05640 Eigenvalues --- 0.05693 0.05868 0.06172 0.06701 0.06854 Eigenvalues --- 0.07891 0.08329 0.08542 0.09181 0.12715 Eigenvalues --- 0.14784 0.15240 0.15928 0.15972 0.15999 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16017 Eigenvalues --- 0.16027 0.16095 0.16317 0.16398 0.17118 Eigenvalues --- 0.17562 0.19345 0.20460 0.21712 0.22131 Eigenvalues --- 0.22592 0.22782 0.23383 0.23988 0.24129 Eigenvalues --- 0.24375 0.24665 0.24958 0.24998 0.25067 Eigenvalues --- 0.25287 0.25753 0.25861 0.26346 0.27595 Eigenvalues --- 0.28028 0.28729 0.30136 0.31344 0.32069 Eigenvalues --- 0.32960 0.33503 0.34263 0.34450 0.34452 Eigenvalues --- 0.34611 0.34622 0.34855 0.35316 0.35348 Eigenvalues --- 0.35353 0.35415 0.35453 0.35495 0.35535 Eigenvalues --- 0.35570 0.35897 0.35950 0.36086 0.36249 Eigenvalues --- 0.37090 0.41109 0.41564 0.42299 0.42810 Eigenvalues --- 0.43184 0.44582 0.44832 0.45579 0.46199 Eigenvalues --- 0.46530 0.46676 0.47153 0.47423 0.47753 Eigenvalues --- 0.48955 0.49213 0.49593 0.50040 0.52061 Eigenvalues --- 0.52824 0.53742 0.56102 0.56536 0.61151 Eigenvalues --- 0.65106 0.66868 1.26733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.35040093D-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= 1.44573084D-03 Quartic linear search produced a step of -0.56625. Iteration 1 RMS(Cart)= 0.00004760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 -0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53751 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 -0.00000 0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 -0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 0.00000 2.83994 R21 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 -0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 -0.00000 0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 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1.88352 A21 1.91739 -0.00000 -0.00000 0.00000 0.00000 1.91740 A22 1.90170 -0.00000 -0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 -0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 -0.00000 0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 -0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92267 0.00000 -0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 0.00000 -0.00000 0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 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-3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-9.181846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762347 -1.631732 2.627286 2 9 0 -3.562794 -1.020773 1.750602 3 9 0 -6.953390 -0.906709 -1.481974 4 8 0 -0.769939 0.276614 -1.202681 5 7 0 -2.140072 1.986270 0.764570 6 7 0 1.556655 -1.067914 0.257504 7 7 0 -1.856115 2.696911 -0.348606 8 7 0 -3.727534 3.486324 0.631636 9 7 0 8.614615 0.925794 -1.746701 10 6 0 -1.498093 -0.215793 -0.101180 11 6 0 -0.872866 -1.581980 0.305567 12 6 0 -1.383099 0.793850 1.068981 13 6 0 -2.971806 -0.418695 -0.466372 14 6 0 -0.802226 -2.535842 -0.888245 15 6 0 0.489643 -1.405119 0.914494 16 6 0 -3.934388 -0.804854 0.467176 17 6 0 -3.417736 -0.207015 -1.772069 18 6 0 2.656348 -0.963640 1.077728 19 6 0 -5.274437 -0.975555 0.157865 20 6 0 -4.752191 -0.367058 -2.134475 21 6 0 -3.262293 2.458953 1.325568 22 6 0 2.412396 -1.232723 2.402214 23 6 0 -5.660149 -0.748945 -1.156796 24 6 0 3.943564 -0.572025 0.491260 25 6 0 -2.836932 3.584900 -0.382975 26 6 0 5.139964 -0.644470 1.221737 27 6 0 3.983746 -0.110148 -0.833607 28 6 0 6.343011 -0.258777 0.652400 29 6 0 5.181381 0.276703 -1.414848 30 6 0 6.368658 0.205316 -0.671786 31 6 0 7.606478 0.602222 -1.264180 32 1 0 -1.530532 -2.008509 1.069794 33 1 0 -0.332779 1.064097 1.200422 34 1 0 -1.767335 0.383390 2.001367 35 1 0 -0.134137 -2.134941 -1.651933 36 1 0 -1.794094 -2.674809 -1.326371 37 1 0 -0.424113 -3.510720 -0.569689 38 1 0 -0.986160 1.226125 -1.277110 39 1 0 -2.686445 0.085442 -2.517375 40 1 0 -5.988631 -1.272198 0.917261 41 1 0 -5.088501 -0.200781 -3.152131 42 1 0 -3.688597 2.036135 2.224205 43 1 0 3.095734 -1.208326 3.239747 44 1 0 -2.901110 4.328359 -1.165402 45 1 0 5.137419 -1.016013 2.241423 46 1 0 3.058460 -0.057097 -1.397187 47 1 0 7.264476 -0.319167 1.222461 48 1 0 5.205193 0.635744 -2.438801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455187 0.000000 3 F 8.771788 4.686011 0.000000 4 O 4.545144 4.266747 6.301850 0.000000 5 N 4.998368 3.469683 6.048497 2.944531 0.000000 6 N 2.562163 5.332946 8.687498 3.058257 4.821923 7 N 5.869364 4.597891 6.344510 2.786944 1.350853 8 N 7.094797 4.646842 5.845702 4.734376 2.188120 9 N 9.345095 12.818328 15.677720 9.422698 11.094790 10 C 3.815626 2.887919 5.669587 1.409247 2.451681 11 C 2.840207 3.104640 6.373701 2.395784 3.814302 12 C 3.593703 2.916939 6.358256 2.409138 1.444832 13 C 4.998607 2.372074 4.137948 2.423597 2.826809 14 C 3.952753 4.108489 6.390884 2.830163 4.997111 15 C 1.749107 4.155604 7.835190 2.982819 4.294112 16 C 5.235372 1.353471 3.594987 3.737878 3.331424 17 C 6.233557 3.618349 3.615878 2.751168 3.588518 18 C 2.536675 6.255698 9.944967 4.298598 5.639653 19 C 6.555255 2.338499 2.347913 4.869242 4.354852 20 C 7.394855 4.115316 2.358444 4.140154 4.556948 21 C 5.884377 3.518443 5.730111 4.167310 1.340719 22 C 1.712463 6.014351 10.144513 5.039904 5.811090 23 C 7.506467 3.595239 1.342796 4.996802 4.854275 24 C 3.975642 7.624482 11.079227 5.080034 6.605316 25 C 7.016390 5.127499 6.190927 3.986118 2.087605 26 C 4.702530 8.726930 12.394678 6.453926 7.754271 27 C 4.966932 8.028551 10.985255 4.783652 6.667104 28 C 6.076923 9.995582 13.482198 7.370349 8.775849 29 C 6.285605 9.389574 12.192523 5.955101 7.827908 30 C 6.759389 10.295873 13.392907 7.158666 8.810982 31 C 8.183899 11.682280 14.639469 8.382969 10.051202 32 H 2.797327 2.359917 6.093674 3.311259 4.052525 33 H 3.240792 3.883603 7.410250 2.566348 2.075254 34 H 3.294205 2.293083 6.379121 3.357398 2.058597 35 H 4.400979 4.957247 6.931064 2.534101 5.181471 36 H 4.822323 3.915596 5.456072 3.126514 5.120292 37 H 3.893447 4.629784 7.088342 3.855409 5.911147 38 H 5.144797 4.566687 6.340251 0.976658 2.465317 39 H 6.427316 4.495255 4.501470 2.331944 3.831818 40 H 6.973461 2.577277 2.611642 5.841894 5.045030 41 H 8.347557 5.199707 2.601070 4.762167 5.368143 42 H 5.781577 3.095935 5.749345 4.833014 2.128603 43 H 2.449301 6.825593 11.107228 6.073191 6.614046 44 H 7.957895 6.128141 6.627755 4.578200 3.128794 45 H 4.435004 8.714048 12.651612 6.959139 8.009786 46 H 4.893668 7.394473 10.048191 3.847835 5.989430 47 H 6.780416 10.862825 14.484712 8.413567 9.693825 48 H 7.109540 9.857623 12.293324 6.112215 8.126403 6 7 8 9 10 6 N 0.000000 7 N 5.117448 0.000000 8 N 6.985965 2.255272 0.000000 9 N 7.603059 10.711102 12.827370 0.000000 10 C 3.191591 2.945037 4.383274 10.309113 0.000000 11 C 2.483776 4.438877 5.826075 10.025618 1.556541 12 C 3.573068 2.419698 3.596812 10.387480 1.549800 13 C 4.631677 3.311440 4.126247 11.734224 1.531784 14 C 3.005307 5.365035 6.865416 10.069596 2.546828 15 C 1.297635 4.891284 6.464581 8.861731 2.529267 16 C 5.501338 4.152961 4.299307 12.859777 2.570128 17 C 5.441036 3.591336 4.417525 12.085584 2.544990 18 C 1.375851 5.983008 7.794557 6.859176 4.382749 19 C 6.832443 5.042662 4.746128 14.147376 3.860714 20 C 6.783383 4.578699 4.852817 13.434780 3.840093 21 C 6.066449 2.199277 1.324192 12.363265 3.507460 22 C 2.315002 6.420999 7.943746 7.767896 4.753216 23 C 7.360995 5.195938 4.987082 14.384770 4.326810 24 C 2.449058 6.710261 8.679611 5.391720 5.485392 25 C 6.431369 1.323521 1.353633 11.835054 4.039451 26 C 3.734857 7.910495 9.800214 4.832240 6.782159 27 C 2.828182 6.497598 8.633966 4.832376 5.531561 28 C 4.870304 8.772900 10.744398 3.509854 7.877351 29 C 4.212291 7.518020 9.688060 3.509778 6.825222 30 C 5.063603 8.599964 10.695653 2.592075 7.898652 31 C 6.457960 9.734817 11.847868 1.163556 9.214930 32 H 3.327951 4.925327 5.933969 10.930086 2.141510 33 H 3.000754 2.717743 4.208926 9.421280 2.165697 34 H 4.024456 3.298884 3.917491 11.051112 2.202774 35 H 2.764647 5.292510 7.051652 9.269182 2.819280 36 H 4.039590 5.460334 6.747706 11.021898 2.763235 37 H 3.251921 6.374496 7.830351 10.137387 3.497068 38 H 3.752808 1.944776 4.033229 9.616943 1.929770 39 H 5.199431 3.494678 4.750382 11.358437 2.709413 40 H 7.576830 5.868044 5.276142 15.006087 4.724208 41 H 7.519018 5.167658 5.455626 13.820991 4.711640 42 H 6.404350 3.227069 2.154261 12.975745 3.908568 43 H 3.358907 7.255892 8.683258 7.738034 5.766296 44 H 7.142556 2.102568 2.149731 12.021950 4.873432 45 H 4.093959 8.330881 10.072231 5.636190 7.082243 46 H 2.452584 5.730369 7.919701 5.653237 4.739936 47 H 5.837036 9.733970 11.647108 3.491235 8.862581 48 H 4.846065 7.647182 9.866458 3.491030 7.150079 11 12 13 14 15 11 C 0.000000 12 C 2.547098 0.000000 13 C 2.520847 2.520231 0.000000 14 C 1.529715 3.905765 3.060615 0.000000 15 C 1.502832 2.892489 3.855055 2.489443 0.000000 16 C 3.162746 3.070359 1.395420 3.826738 4.486921 17 C 3.561385 3.634976 1.395890 3.611852 4.890878 18 C 3.665232 4.405222 5.861512 4.277687 2.217242 19 C 4.445604 4.370748 2.449873 4.850723 5.829377 20 C 4.741202 4.791724 2.440288 4.675354 6.152284 21 C 4.804050 2.523841 3.402394 5.991734 5.401579 22 C 3.912909 4.504475 6.154759 4.781112 2.437214 23 C 5.074498 5.062357 2.795164 5.183101 6.522327 24 C 4.924682 5.529260 6.983044 5.318095 3.578093 25 C 5.570305 3.465800 4.006734 6.469839 6.135945 26 C 6.154057 6.681501 8.288637 6.583231 4.722126 27 C 5.201027 5.765421 6.972070 5.365865 4.116013 28 C 7.344389 7.808607 9.383125 7.655915 5.970320 29 C 6.562654 7.037701 8.237575 6.632592 5.501524 30 C 7.522587 7.966579 9.363538 7.679999 6.298619 31 C 8.895736 9.289395 10.657338 8.983044 7.708787 32 H 1.094758 2.806235 2.639050 2.154629 2.114073 33 H 2.845028 1.092466 3.455623 4.188373 2.618236 34 H 2.745631 1.088787 2.860738 4.219384 3.077987 35 H 2.164092 4.188209 3.521849 1.091002 2.740126 36 H 2.169368 4.235354 2.686383 1.093191 3.442244 37 H 2.165061 4.704702 4.007747 1.093085 2.733369 38 H 3.225392 2.418381 2.702872 3.786482 3.728883 39 H 3.746781 3.881044 2.131243 3.616003 4.907854 40 H 5.161510 5.050000 3.426973 5.635197 6.479638 41 H 5.624497 5.704129 3.426542 5.380506 7.007393 42 H 4.969937 2.862366 3.712032 6.238707 5.569135 43 H 4.949628 5.364781 7.153592 5.830670 3.498176 44 H 6.419473 4.448548 4.798767 7.183272 6.978249 45 H 6.339667 6.867851 8.570208 6.883610 4.849120 46 H 4.547522 5.151071 6.112386 4.616069 3.709427 47 H 8.285634 8.720259 10.375140 8.627886 6.868224 48 H 7.027991 7.465596 8.477359 6.967945 6.135644 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620861 6.751912 0.000000 19 C 1.385836 2.786152 7.983962 0.000000 20 C 2.762074 1.392021 8.096950 2.428545 0.000000 21 C 3.441073 4.089854 6.841482 4.148264 4.709355 22 C 6.648994 7.243422 1.373384 8.011906 8.524214 23 C 2.370371 2.387607 8.614135 1.388690 1.387834 24 C 7.881429 7.710034 1.467730 9.232851 9.085849 25 C 4.604032 4.079895 7.280041 5.199201 4.727996 26 C 9.107083 9.076809 2.508178 10.473834 10.449681 27 C 8.054285 7.461369 2.478635 9.351251 8.835997 28 C 10.293564 10.057481 3.777462 11.650041 11.440363 29 C 9.370647 8.620116 3.758613 10.647333 9.980387 30 C 10.414914 9.856680 4.267142 11.732197 11.231222 31 C 11.754534 11.065537 5.695634 13.054868 12.427132 32 H 2.755078 3.857863 4.315296 3.989415 4.831230 33 H 4.123374 4.468600 3.614091 5.446750 5.718473 34 H 2.908915 4.160675 4.715567 4.188674 5.155358 35 H 4.549908 3.809639 4.075512 5.571556 4.968368 36 H 3.360714 2.987452 5.339871 4.147676 3.837849 37 H 4.551794 4.617571 4.323291 5.521054 5.573457 38 H 3.982394 2.865560 4.858827 5.029500 4.178073 39 H 3.355224 1.084342 6.524628 3.870442 2.149109 40 H 2.154275 3.869963 8.651972 1.083860 3.414843 41 H 3.846591 2.167041 8.857559 3.404544 1.084609 42 H 3.349446 4.590784 7.111357 3.981824 5.089662 43 H 7.567864 8.279264 2.219743 8.922553 9.548817 44 H 5.484784 4.604842 7.995138 5.959465 5.139314 45 H 9.246093 9.484370 2.740920 10.618361 10.833928 46 H 7.275638 6.488768 2.666217 8.526366 7.851492 47 H 11.234808 11.094568 4.655227 12.601133 12.476842 48 H 9.698039 8.689630 4.628240 10.916117 10.012378 21 22 23 24 25 21 C 0.000000 22 C 6.854906 0.000000 23 C 4.711948 8.835529 0.000000 24 C 7.861760 2.536285 9.745702 0.000000 25 C 2.089931 7.649982 5.229873 8.001215 0.000000 26 C 8.957675 3.029719 11.059420 1.403644 9.170253 27 C 7.985448 3.768269 9.670430 1.403644 7.770334 28 C 10.005052 4.411367 12.148634 2.425167 10.005859 29 C 9.141538 4.951323 10.892994 2.426062 8.735117 30 C 10.090764 5.212431 12.076342 2.799645 9.810601 31 C 11.326271 6.617247 13.335688 4.228163 10.896683 32 H 4.798190 4.233659 4.857771 5.688930 5.924816 33 H 3.247050 3.775669 6.101186 4.633240 3.890036 34 H 2.645669 4.499184 5.139083 5.983946 4.132649 35 H 6.305135 4.871851 5.718650 4.864528 6.452282 36 H 5.961870 5.803147 4.322510 6.375437 6.415720 37 H 6.876355 4.697580 5.948796 5.370117 7.496959 38 H 3.670773 5.579744 5.075584 5.537387 3.128683 39 H 4.553391 7.206809 3.374950 7.310347 4.101770 40 H 4.639086 8.531348 2.164118 9.965953 5.934242 41 H 5.518968 9.390373 2.146771 9.746298 5.202804 42 H 1.080768 6.923817 4.803630 8.249575 3.149825 43 H 7.585349 1.081207 9.808471 2.945824 8.443676 44 H 3.135294 8.478613 5.778528 8.579502 1.081222 45 H 9.136155 2.738351 11.322839 2.164598 9.573199 46 H 7.327742 4.029260 8.749319 2.148207 7.003457 47 H 10.887674 5.076326 13.148822 3.409846 10.947950 48 H 9.444198 5.892903 11.027990 3.411109 8.809070 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810228 6.134653 8.076414 7.513017 8.386378 33 H 5.733287 4.914114 6.827628 6.153502 7.010844 34 H 7.026742 6.430831 8.246806 7.743807 8.565736 35 H 6.188346 4.661159 7.126247 5.841829 6.980246 36 H 7.661350 6.340641 8.715803 7.574727 8.680675 37 H 6.510265 5.573398 7.606748 6.817656 7.743455 38 H 6.875519 5.165490 7.722998 6.241709 7.449954 39 H 8.704391 6.882207 9.575858 7.947002 9.242049 40 H 11.150443 10.191379 12.376049 11.515511 12.546342 41 H 11.133242 9.364264 12.048124 10.426726 11.729600 42 H 9.280845 8.533557 10.410108 9.747554 10.624831 43 H 2.927315 4.311238 4.259204 5.312296 5.292495 44 H 9.751223 8.198273 10.478550 9.044601 10.157349 45 H 1.085270 3.406958 2.133507 3.878320 3.390337 46 H 3.396532 1.084708 3.876824 2.149077 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785107 0.000000 33 H 8.325827 3.300391 0.000000 34 H 9.928749 2.577806 1.778433 0.000000 35 H 8.219461 3.061651 4.290598 4.728205 0.000000 36 H 9.955579 2.501005 4.743368 4.519638 1.775642 37 H 9.049255 2.483688 4.906178 4.855787 1.774291 38 H 8.615269 4.033256 2.567358 3.474024 3.487578 39 H 10.381803 4.311443 4.507718 4.620883 3.491900 40 H 13.896011 4.521069 6.125938 4.662145 6.451371 41 H 12.859692 5.809619 6.569743 6.158728 5.526056 42 H 11.908134 4.727479 3.640674 2.544105 6.712415 43 H 6.626482 5.172169 4.591019 5.264655 5.934578 44 H 11.149138 6.857878 4.780048 5.184270 7.047489 45 H 4.583033 6.842466 5.944208 7.049226 6.648272 46 H 4.597485 5.563528 4.416463 5.918825 3.817722 47 H 2.673819 8.957084 7.722189 9.092519 8.142398 48 H 2.673392 8.041909 6.640525 8.270122 6.066654 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984027 4.822245 0.000000 39 H 3.135884 4.673757 2.393822 0.000000 40 H 4.959370 6.179471 6.006796 4.954224 0.000000 41 H 4.506366 6.275446 4.730853 2.500942 4.303268 42 H 6.195864 7.016431 4.496498 5.224184 4.235957 43 H 6.849118 5.674694 6.556707 8.261470 9.376764 44 H 7.091951 8.242667 3.647379 4.458280 6.725810 45 H 7.970359 6.712418 7.409823 9.223460 11.207499 46 H 5.514046 4.973990 4.245000 5.854833 9.417164 47 H 9.700685 8.515411 8.758355 10.638182 13.290834 48 H 7.822229 7.237115 6.327000 7.911192 11.840823 41 42 43 44 45 41 H 0.000000 42 H 5.989033 0.000000 43 H 10.433262 7.588478 0.000000 44 H 5.407854 4.166997 9.274824 0.000000 45 H 11.589843 9.338868 2.280814 10.236539 0.000000 46 H 8.335073 7.938443 4.777852 7.402866 4.298962 47 H 13.105233 11.248145 4.715767 11.429809 2.459319 48 H 10.352234 10.139242 6.332165 8.998284 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865675 0.0627923 0.0601807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0825380997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0282838221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2906 1149. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001259 -0.000001683 -0.000001291 2 9 0.000000821 -0.000001259 0.000001076 3 9 -0.000000758 0.000000861 0.000002729 4 8 -0.000000270 0.000000867 0.000000593 5 7 0.000000436 -0.000000464 0.000002551 6 7 0.000000015 -0.000000203 -0.000001366 7 7 -0.000000062 0.000000273 0.000002622 8 7 0.000000138 -0.000000669 0.000004220 9 7 -0.000000915 0.000001251 -0.000003486 10 6 -0.000000255 0.000000022 0.000000719 11 6 0.000000192 -0.000000278 -0.000000728 12 6 0.000000533 -0.000000913 0.000001192 13 6 -0.000000316 0.000000261 0.000001175 14 6 -0.000000431 0.000000623 -0.000001297 15 6 0.000000580 -0.000000535 -0.000001251 16 6 0.000000211 -0.000000371 0.000001390 17 6 -0.000000866 0.000001107 0.000001454 18 6 0.000000570 -0.000000722 -0.000001866 19 6 0.000000068 -0.000000210 0.000001908 20 6 -0.000001046 0.000001351 0.000002049 21 6 0.000000520 -0.000001013 0.000003173 22 6 0.000001137 -0.000001663 -0.000001973 23 6 -0.000000407 0.000000692 0.000002307 24 6 0.000000284 -0.000000296 -0.000002224 25 6 -0.000000134 0.000000205 0.000003778 26 6 0.000000696 -0.000000673 -0.000002843 27 6 -0.000000345 0.000000595 -0.000002159 28 6 0.000000220 -0.000000405 -0.000003109 29 6 -0.000000682 0.000000956 -0.000002230 30 6 -0.000000318 0.000000576 -0.000002999 31 6 -0.000000584 0.000000940 -0.000003191 32 1 0.000000601 -0.000000802 -0.000000555 33 1 0.000000545 -0.000000761 0.000000828 34 1 0.000001016 -0.000001372 0.000001158 35 1 -0.000000747 0.000001089 -0.000001344 36 1 -0.000000555 0.000000837 -0.000000881 37 1 -0.000000213 0.000000386 -0.000002131 38 1 -0.000000599 0.000000818 0.000001343 39 1 -0.000001237 0.000001611 0.000001387 40 1 0.000000491 -0.000000723 0.000002087 41 1 -0.000001520 0.000002028 0.000002315 42 1 0.000001057 -0.000001473 0.000003145 43 1 0.000001606 -0.000002132 -0.000002274 44 1 -0.000000641 0.000000742 0.000004316 45 1 0.000001120 -0.000001404 -0.000003097 46 1 -0.000000628 0.000000968 -0.000001503 47 1 0.000000617 -0.000000724 -0.000003621 48 1 -0.000001205 0.000001690 -0.000002096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004316 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000060 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= 2.55D-11 DEPred=-9.18D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.42D-04 DXMaxT set to 7.55D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00143 0.00247 0.00349 0.00370 0.00650 Eigenvalues --- 0.00740 0.01029 0.01250 0.01420 0.01528 Eigenvalues --- 0.01811 0.01863 0.01921 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02168 Eigenvalues --- 0.02181 0.02197 0.02201 0.02202 0.02223 Eigenvalues --- 0.02234 0.02245 0.02254 0.02266 0.02394 Eigenvalues --- 0.02440 0.02498 0.02525 0.02835 0.04074 Eigenvalues --- 0.04924 0.05247 0.05365 0.05608 0.05643 Eigenvalues --- 0.05688 0.05843 0.06194 0.06709 0.06783 Eigenvalues --- 0.07883 0.08374 0.08586 0.09179 0.12746 Eigenvalues --- 0.14687 0.15377 0.15902 0.15959 0.15996 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16023 0.16094 0.16248 0.16370 0.17134 Eigenvalues --- 0.17625 0.19389 0.20450 0.21862 0.22172 Eigenvalues --- 0.22650 0.22789 0.23338 0.23995 0.24110 Eigenvalues --- 0.24450 0.24693 0.24951 0.24994 0.25054 Eigenvalues --- 0.25319 0.25633 0.25882 0.26391 0.27594 Eigenvalues --- 0.28166 0.28682 0.30099 0.31665 0.32142 Eigenvalues --- 0.32998 0.33591 0.34280 0.34451 0.34458 Eigenvalues --- 0.34605 0.34630 0.34862 0.35335 0.35348 Eigenvalues --- 0.35385 0.35411 0.35435 0.35510 0.35570 Eigenvalues --- 0.35578 0.35897 0.35952 0.36147 0.36275 Eigenvalues --- 0.37120 0.41063 0.41571 0.42298 0.42629 Eigenvalues --- 0.43104 0.44589 0.44856 0.45513 0.46311 Eigenvalues --- 0.46533 0.46744 0.47199 0.47423 0.47715 Eigenvalues --- 0.49000 0.49598 0.49642 0.50602 0.52114 Eigenvalues --- 0.52804 0.53827 0.56043 0.56358 0.61234 Eigenvalues --- 0.65423 0.66633 1.26477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.43895502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21593 0.78407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53752 0.00000 -0.00000 0.00000 -0.00000 2.53752 R5 2.66309 0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 0.00000 -0.00000 2.83994 R21 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 -0.00000 2.63696 R25 2.63785 0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 0.00000 -0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 -0.00000 0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 -0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 0.00000 2.65250 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05086 0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 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1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 0.00000 -0.00000 2.17844 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 -0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 -0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 -0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 -0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 -0.00000 -0.00000 -0.00000 2.00216 A46 2.07487 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 0.00000 -0.00000 0.00000 2.11122 A50 2.12343 0.00000 -0.00000 0.00000 -0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 A52 2.12222 0.00000 0.00000 -0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 -0.00000 0.00000 0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 0.00000 -0.00000 0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 -0.00000 0.00000 2.21514 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10880 0.00000 -0.00000 0.00000 -0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 -0.00000 0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 0.00000 2.08497 A62 2.12951 0.00000 -0.00000 0.00000 -0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 0.00000 2.12446 A64 2.08295 0.00000 -0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 -0.00000 -0.00000 -0.00000 2.07578 A66 2.00341 0.00000 0.00000 -0.00000 -0.00000 2.00341 A67 2.12247 0.00000 -0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A72 2.10866 -0.00000 0.00000 0.00000 0.00000 2.10866 A73 2.07383 0.00000 -0.00000 0.00000 -0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 -0.00000 0.00000 0.00000 2.08930 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A78 2.08865 -0.00000 -0.00000 0.00000 -0.00000 2.08865 A79 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A80 2.09224 0.00000 -0.00000 0.00000 0.00000 2.09224 A81 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09589 A82 2.09324 -0.00000 -0.00000 0.00000 -0.00000 2.09324 A83 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 0.00000 3.14169 A85 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 -0.00001 -0.00001 0.00512 D2 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 -0.00000 -0.00000 0.00001 0.00000 -0.00431 D4 3.12627 0.00000 0.00000 0.00000 0.00001 3.12628 D5 -2.85343 0.00000 -0.00001 0.00001 -0.00000 -2.85343 D6 -0.76882 -0.00000 -0.00001 0.00000 -0.00000 -0.76882 D7 1.34083 -0.00000 -0.00001 0.00000 -0.00000 1.34083 D8 3.00633 -0.00000 -0.00001 0.00001 -0.00001 3.00632 D9 0.01303 -0.00000 -0.00000 0.00001 0.00001 0.01304 D10 -1.01138 -0.00000 -0.00000 0.00000 -0.00000 -1.01139 D11 1.06873 -0.00000 -0.00001 0.00000 -0.00000 1.06872 D12 3.13646 -0.00000 -0.00001 0.00000 -0.00000 3.13645 D13 1.94778 -0.00000 -0.00002 0.00000 -0.00002 1.94776 D14 -2.25530 -0.00000 -0.00002 0.00000 -0.00002 -2.25532 D15 -0.18757 -0.00000 -0.00002 0.00000 -0.00002 -0.18759 D16 -0.02027 0.00000 -0.00000 0.00000 -0.00000 -0.02027 D17 3.13010 0.00000 0.00000 -0.00000 -0.00000 3.13010 D18 -2.99405 0.00000 0.00001 0.00000 0.00001 -2.99404 D19 0.15633 0.00000 0.00001 -0.00000 0.00001 0.15634 D20 -0.00437 -0.00000 -0.00000 0.00001 0.00000 -0.00437 D21 3.12711 -0.00000 -0.00000 0.00000 0.00000 3.12711 D22 0.00094 -0.00000 0.00000 -0.00000 0.00000 0.00094 D23 -3.12784 -0.00000 -0.00000 -0.00000 -0.00000 -3.12785 D24 -0.00194 -0.00000 0.00000 -0.00001 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0.00000 0.00000 -0.00260 D79 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 -0.00000 -0.00000 -0.00000 0.00082 D82 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D83 3.13574 -0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 -0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 -0.00001 -0.00000 0.00292 D86 -3.12649 -0.00000 -0.00001 0.00000 -0.00001 -3.12650 D87 3.13058 0.00000 0.00000 -0.00000 0.00000 3.13058 D88 0.00116 0.00000 -0.00000 0.00000 -0.00000 0.00116 D89 -2.96824 -0.00000 -0.00004 0.00000 -0.00004 -2.96829 D90 0.17535 -0.00000 -0.00004 0.00000 -0.00004 0.17531 D91 0.18781 -0.00000 -0.00005 -0.00000 -0.00005 0.18776 D92 -2.95178 -0.00000 -0.00005 -0.00000 -0.00005 -2.95183 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00157 -0.00000 -0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.368561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631700 2.627288 2 9 0 -3.562802 -1.020782 1.750592 3 9 0 -6.953378 -0.906717 -1.482004 4 8 0 -0.769935 0.276644 -1.202661 5 7 0 -2.140094 1.986268 0.764599 6 7 0 1.556661 -1.067907 0.257502 7 7 0 -1.856138 2.696925 -0.348568 8 7 0 -3.727581 3.486296 0.631662 9 7 0 8.614633 0.925734 -1.746724 10 6 0 -1.498094 -0.215779 -0.101171 11 6 0 -0.872861 -1.581967 0.305565 12 6 0 -1.383111 0.793853 1.069001 13 6 0 -2.971803 -0.418685 -0.466373 14 6 0 -0.802217 -2.535819 -0.888254 15 6 0 0.489647 -1.405104 0.914494 16 6 0 -3.934389 -0.804857 0.467166 17 6 0 -3.417726 -0.207000 -1.772072 18 6 0 2.656354 -0.963629 1.077726 19 6 0 -5.274435 -0.975563 0.157846 20 6 0 -4.752178 -0.367048 -2.134487 21 6 0 -3.262329 2.458927 1.325590 22 6 0 2.412399 -1.232703 2.402214 23 6 0 -5.660141 -0.748947 -1.156816 24 6 0 3.943572 -0.572026 0.491255 25 6 0 -2.836967 3.584901 -0.382935 26 6 0 5.139964 -0.644421 1.221750 27 6 0 3.983764 -0.110212 -0.833634 28 6 0 6.343014 -0.258743 0.652408 29 6 0 5.181402 0.276623 -1.414879 30 6 0 6.368671 0.205285 -0.671801 31 6 0 7.606494 0.602176 -1.264200 32 1 0 -1.530525 -2.008505 1.069789 33 1 0 -0.332794 1.064108 1.200446 34 1 0 -1.767344 0.383381 2.001382 35 1 0 -0.134131 -2.134907 -1.651941 36 1 0 -1.794084 -2.674788 -1.326380 37 1 0 -0.424097 -3.510697 -0.569707 38 1 0 -0.986163 1.226154 -1.277083 39 1 0 -2.686434 0.085466 -2.517371 40 1 0 -5.988632 -1.272216 0.917235 41 1 0 -5.088483 -0.200766 -3.152144 42 1 0 -3.688637 2.036092 2.224217 43 1 0 3.095736 -1.208306 3.239748 44 1 0 -2.901149 4.328368 -1.165355 45 1 0 5.137412 -1.015910 2.241455 46 1 0 3.058484 -0.057199 -1.397227 47 1 0 7.264473 -0.319095 1.222483 48 1 0 5.205222 0.635614 -2.438850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455191 0.000000 3 F 8.771790 4.686011 0.000000 4 O 4.545127 4.266747 6.301852 0.000000 5 N 4.998347 3.469674 6.048495 2.944531 0.000000 6 N 2.562163 5.332957 8.687498 3.058258 4.821942 7 N 5.869343 4.597882 6.344507 2.786947 1.350853 8 N 7.094778 4.646818 5.845675 4.734372 2.188120 9 N 9.345097 12.818348 15.677720 9.422709 11.094847 10 C 3.815615 2.887919 5.669587 1.409247 2.451680 11 C 2.840207 3.104644 6.373700 2.395783 3.814301 12 C 3.593683 2.916937 6.358258 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826807 14 C 3.952762 4.108488 6.390876 2.830166 4.997110 15 C 1.749107 4.155611 7.835191 2.982813 4.294114 16 C 5.235373 1.353471 3.594987 3.737879 3.331418 17 C 6.233551 3.618349 3.615878 2.751170 3.588520 18 C 2.536675 6.255710 9.944968 4.298593 5.639668 19 C 6.555258 2.338499 2.347913 4.869243 4.354847 20 C 7.394852 4.115316 2.358444 4.140157 4.556949 21 C 5.884358 3.518421 5.730094 4.167306 1.340719 22 C 1.712463 6.014362 10.144516 5.039892 5.811089 23 C 7.506467 3.595240 1.342796 4.996804 4.854273 24 C 3.975643 7.624497 11.079228 5.080034 6.605345 25 C 7.016370 5.127485 6.190915 3.986118 2.087605 26 C 4.702530 8.726939 12.394677 6.453917 7.754274 27 C 4.966934 8.028575 10.985258 4.783670 6.667175 28 C 6.076923 9.995594 13.482196 7.370344 8.775864 29 C 6.285607 9.389599 12.192526 5.955120 7.827983 30 C 6.759391 10.295891 13.392907 7.158673 8.811029 31 C 8.183900 11.682300 14.639469 8.382978 10.051255 32 H 2.797329 2.359923 6.093678 3.311259 4.052521 33 H 3.240771 3.883604 7.410251 2.566343 2.075253 34 H 3.294184 2.293085 6.379128 3.357397 2.058598 35 H 4.400987 4.957246 6.931050 2.534103 5.181471 36 H 4.822330 3.915591 5.456061 3.126522 5.120290 37 H 3.893463 4.629787 7.088336 3.855410 5.911146 38 H 5.144777 4.566684 6.340251 0.976658 2.465319 39 H 6.427306 4.495255 4.501469 2.331947 3.831823 40 H 6.973467 2.577277 2.611642 5.841894 5.045024 41 H 8.347552 5.199707 2.601070 4.762170 5.368146 42 H 5.781559 3.095907 5.749325 4.833009 2.128603 43 H 2.449300 6.825604 11.107231 6.073178 6.614044 44 H 7.957874 6.128127 6.627740 4.578201 3.128795 45 H 4.435003 8.714051 12.651611 6.959123 8.009761 46 H 4.893671 7.394503 10.048196 3.847870 5.989529 47 H 6.780416 10.862833 14.484710 8.413557 9.693824 48 H 7.109543 9.857652 12.293327 6.112244 8.126501 6 7 8 9 10 6 N 0.000000 7 N 5.117468 0.000000 8 N 6.985983 2.255272 0.000000 9 N 7.603058 10.711162 12.827448 0.000000 10 C 3.191598 2.945037 4.383265 10.309129 0.000000 11 C 2.483776 4.438878 5.826067 10.025617 1.556541 12 C 3.573085 2.419698 3.596812 10.387520 1.549800 13 C 4.631681 3.311437 4.126229 11.734234 1.531784 14 C 3.005300 5.365037 6.865404 10.069576 2.546828 15 C 1.297635 4.891286 6.464581 8.861731 2.529266 16 C 5.501344 4.152954 4.299282 12.859790 2.570127 17 C 5.441035 3.591338 4.417509 12.085586 2.544990 18 C 1.375851 5.983022 7.794577 6.859176 4.382752 19 C 6.832447 5.042656 4.746099 14.147386 3.860714 20 C 6.783381 4.578699 4.852797 13.434779 3.840093 21 C 6.066467 2.199277 1.324191 12.363333 3.507452 22 C 2.315002 6.420996 7.943750 7.767898 4.753213 23 C 7.360995 5.195934 4.987056 14.384773 4.326810 24 C 2.449058 6.710289 8.679647 5.391720 5.485400 25 C 6.431387 1.323521 1.353633 11.835127 4.039448 26 C 3.734860 7.910496 9.800224 4.832240 6.782159 27 C 2.828178 6.497674 8.634049 4.832376 5.531584 28 C 4.870305 8.772914 10.744423 3.509854 7.877354 29 C 4.212288 7.518102 9.688153 3.509778 6.825244 30 C 5.063602 8.600014 10.695716 2.592075 7.898665 31 C 6.457959 9.734874 11.847941 1.163556 9.214945 32 H 3.327950 4.925325 5.933957 10.930084 2.141510 33 H 3.000778 2.717740 4.208930 9.421327 2.165697 34 H 4.024470 3.298884 3.917492 11.051149 2.202775 35 H 2.764641 5.292513 7.051641 9.269163 2.819279 36 H 4.039584 5.460336 6.747688 11.021880 2.763236 37 H 3.251907 6.374497 7.830339 10.137353 3.497067 38 H 3.752815 1.944779 4.033227 9.616969 1.929770 39 H 5.199427 3.494685 4.750373 11.358435 2.709414 40 H 7.576835 5.868036 5.276111 15.006099 4.724208 41 H 7.519013 5.167660 5.455609 13.820984 4.711640 42 H 6.404367 3.227069 2.154261 12.975812 3.908558 43 H 3.358907 7.255887 8.683263 7.738039 5.766292 44 H 7.142574 2.102569 2.149731 12.022027 4.873430 45 H 4.093966 8.330853 10.072209 5.636189 7.082235 46 H 2.452576 5.730480 7.919812 5.653237 4.739970 47 H 5.837039 9.733967 11.647116 3.491235 8.862579 48 H 4.846060 7.647293 9.866580 3.491030 7.150109 11 12 13 14 15 11 C 0.000000 12 C 2.547098 0.000000 13 C 2.520847 2.520232 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502831 2.892492 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826735 4.486925 17 C 3.561383 3.634978 1.395890 3.611844 4.890875 18 C 3.665233 4.405235 5.861515 4.277683 2.217242 19 C 4.445605 4.370749 2.449873 4.850718 5.829380 20 C 4.741200 4.791726 2.440288 4.675345 6.152282 21 C 4.804043 2.523840 3.402380 5.991722 5.401580 22 C 3.912909 4.504474 6.154758 4.781113 2.437213 23 C 5.074498 5.062359 2.795164 5.183094 6.522327 24 C 4.924682 5.529283 6.983050 5.318086 3.578093 25 C 5.570303 3.465800 4.006726 6.469835 6.135947 26 C 6.154060 6.681502 8.288636 6.583238 4.722128 27 C 5.201023 5.765475 6.972084 5.365833 4.116011 28 C 7.344390 7.808618 9.383127 7.655915 5.970321 29 C 6.562651 7.037756 8.237589 6.632560 5.501522 30 C 7.522586 7.966613 9.363546 7.679983 6.298619 31 C 8.895735 9.289433 10.657348 8.983026 7.708786 32 H 1.094758 2.806233 2.639053 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618241 34 H 2.745631 1.088787 2.860743 4.219383 3.077989 35 H 2.164092 4.188211 3.521842 1.091002 2.740127 36 H 2.169368 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704702 4.007745 1.093085 2.733368 38 H 3.225392 2.418380 2.702871 3.786484 3.728880 39 H 3.746778 3.881048 2.131243 3.615996 4.907849 40 H 5.161512 5.050000 3.426973 5.635192 6.479643 41 H 5.624495 5.704132 3.426542 5.380497 7.007390 42 H 4.969926 2.862365 3.712015 6.238691 5.569135 43 H 4.949628 5.364779 7.153591 5.830671 3.498176 44 H 6.419471 4.448548 4.798759 7.183269 6.978250 45 H 6.339674 6.867831 8.570203 6.883632 4.849125 46 H 4.547515 5.151149 6.112408 4.616018 3.709423 47 H 8.285637 8.720258 10.375138 8.627894 6.868226 48 H 7.027985 7.465667 8.477379 6.967902 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620868 6.751910 0.000000 19 C 1.385836 2.786152 7.983967 0.000000 20 C 2.762074 1.392021 8.096948 2.428545 0.000000 21 C 3.441052 4.089844 6.841501 4.148243 4.709343 22 C 6.648999 7.243417 1.373384 8.011912 8.524211 23 C 2.370371 2.387607 8.614136 1.388690 1.387834 24 C 7.881438 7.710033 1.467730 9.232858 9.085847 25 C 4.604019 4.079890 7.280057 5.199186 4.727988 26 C 9.107087 9.076804 2.508178 10.473837 10.449677 27 C 8.054301 7.461374 2.478636 9.351263 8.835999 28 C 10.293570 10.057476 3.777462 11.650045 11.440358 29 C 9.370664 8.620121 3.758613 10.647346 9.980389 30 C 10.414926 9.856680 4.267142 11.732205 11.231220 31 C 11.754546 11.065538 5.695634 13.054877 12.427130 32 H 2.755083 3.857865 4.315297 3.989420 4.831233 33 H 4.123375 4.468600 3.614109 5.446751 5.718474 34 H 2.908920 4.160681 4.715578 4.188680 5.155365 35 H 4.549902 3.809626 4.075510 5.571546 4.968353 36 H 3.360708 2.987446 5.339868 4.147666 3.837841 37 H 4.551794 4.617565 4.323282 5.521052 5.573450 38 H 3.982392 2.865562 4.858828 5.029499 4.178074 39 H 3.355225 1.084342 6.524623 3.870442 2.149109 40 H 2.154275 3.869963 8.651980 1.083860 3.414843 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349420 4.590772 7.111376 3.981798 5.089647 43 H 7.567869 8.279260 2.219744 8.922559 9.548815 44 H 5.484771 4.604837 7.995153 5.959449 5.139305 45 H 9.246092 9.484362 2.740921 10.618362 10.833923 46 H 7.275660 6.488779 2.666217 8.526382 7.851497 47 H 11.234811 11.094562 4.655227 12.601136 12.476836 48 H 9.698061 8.689639 4.628241 10.916132 10.012382 21 22 23 24 25 21 C 0.000000 22 C 6.854910 0.000000 23 C 4.711930 8.835531 0.000000 24 C 7.861794 2.536286 9.745703 0.000000 25 C 2.089931 7.649981 5.229861 8.001248 0.000000 26 C 8.957683 3.029716 11.059420 1.403645 9.170257 27 C 7.985524 3.768273 9.670436 1.403644 7.770416 28 C 10.005075 4.411366 12.148634 2.425168 10.005878 29 C 9.141620 4.951327 10.892999 2.426062 8.735208 30 C 10.090819 5.212433 12.076345 2.799646 9.810658 31 C 11.326335 6.617249 13.335691 4.228164 10.896750 32 H 4.798179 4.233660 4.857775 5.688929 5.924811 33 H 3.247054 3.775668 6.101186 4.633270 3.890036 34 H 2.645670 4.499183 5.139090 5.983966 4.132650 35 H 6.305126 4.871854 5.718637 4.864520 6.452279 36 H 5.961855 5.803148 4.322500 6.375430 6.415716 37 H 6.876345 4.697583 5.948790 5.370099 7.496955 38 H 3.670772 5.579734 5.075584 5.537397 3.128684 39 H 4.553386 7.206801 3.374950 7.310342 4.101772 40 H 4.639063 8.531357 2.164118 9.965963 5.934225 41 H 5.518958 9.390369 2.146771 9.746292 5.202799 42 H 1.080768 6.923824 4.803609 8.249609 3.149825 43 H 7.585354 1.081207 9.808474 2.945826 8.443674 44 H 3.135294 8.478611 5.778515 8.579535 1.081222 45 H 9.136135 2.738346 11.322838 2.164599 9.573172 46 H 7.327844 4.029266 8.749327 2.148206 7.003572 47 H 10.887681 5.076324 13.148820 3.409846 10.947951 48 H 9.444305 5.892908 11.027997 3.411110 8.809193 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076416 7.513012 8.386376 33 H 5.733289 4.914182 6.827642 6.153569 7.010886 34 H 7.026743 6.430879 8.246815 7.743857 8.565767 35 H 6.188355 4.661124 7.126249 5.841795 6.980230 36 H 7.661357 6.340614 8.715804 7.574699 8.680661 37 H 6.510272 5.573347 7.606745 6.817605 7.743426 38 H 6.875511 5.165530 7.722998 6.241751 7.449975 39 H 8.704382 6.882209 9.575850 7.947004 9.242046 40 H 11.150449 10.191393 12.376056 11.515525 12.546354 41 H 11.133235 9.364260 12.048116 10.426722 11.729594 42 H 9.280856 8.533628 10.410133 9.747632 10.624886 43 H 2.927311 4.311246 4.259203 5.312303 5.292500 44 H 9.751226 8.198357 10.478568 9.044696 10.157410 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325873 3.300391 0.000000 34 H 9.928784 2.577802 1.778433 0.000000 35 H 8.219443 3.061651 4.290603 4.728205 0.000000 36 H 9.955563 2.501004 4.743371 4.519636 1.775642 37 H 9.049223 2.483689 4.906182 4.855786 1.774291 38 H 8.615293 4.033256 2.567353 3.474025 3.487579 39 H 10.381801 4.311445 4.507719 4.620889 3.491886 40 H 13.896023 4.521074 6.125939 4.662151 6.451363 41 H 12.859685 5.809621 6.569743 6.158736 5.526040 42 H 11.908197 4.727464 3.640679 2.544106 6.712402 43 H 6.626486 5.172169 4.591017 5.264653 5.934581 44 H 11.149208 6.857874 4.780048 5.184271 7.047487 45 H 4.583033 6.842473 5.944184 7.049206 6.648297 46 H 4.597485 5.563521 4.416560 5.918891 3.817662 47 H 2.673819 8.957087 7.722188 9.092517 8.142409 48 H 2.673393 8.041903 6.640610 8.270185 6.066606 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984032 4.822246 0.000000 39 H 3.135881 4.673751 2.393826 0.000000 40 H 4.959360 6.179469 6.006795 4.954224 0.000000 41 H 4.506358 6.275438 4.730854 2.500941 4.303268 42 H 6.195842 7.016416 4.496495 5.224176 4.235928 43 H 6.849119 5.674696 6.556696 8.261462 9.376774 44 H 7.091947 8.242664 3.647381 4.458281 6.725792 45 H 7.970380 6.712450 7.409800 9.223449 11.207502 46 H 5.514001 4.973913 4.245068 5.854840 9.417182 47 H 9.700693 8.515420 8.758346 10.638172 13.290839 48 H 7.822189 7.237045 6.327060 7.911198 11.840840 41 42 43 44 45 41 H 0.000000 42 H 5.989020 0.000000 43 H 10.433258 7.588487 0.000000 44 H 5.407848 4.166997 9.274822 0.000000 45 H 11.589836 9.338852 2.280799 10.236510 0.000000 46 H 8.335072 7.938536 4.777862 7.402985 4.298962 47 H 13.105224 11.248154 4.715762 11.429809 2.459318 48 H 10.352231 10.139342 6.332175 8.998415 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865685 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0824580322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0282036847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3120 2882. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001403 -0.000002205 -0.000001432 2 9 0.000000821 -0.000001209 0.000001021 3 9 -0.000000813 0.000000886 0.000002731 4 8 -0.000000531 0.000000790 0.000000428 5 7 0.000000082 -0.000000408 0.000002169 6 7 0.000000121 -0.000000467 -0.000001345 7 7 0.000000466 0.000000726 0.000002969 8 7 0.000000706 0.000000013 0.000004568 9 7 -0.000000850 0.000001282 -0.000003508 10 6 -0.000000228 -0.000000009 0.000000853 11 6 0.000000192 -0.000000198 -0.000000694 12 6 0.000000541 -0.000000776 0.000001107 13 6 -0.000000149 0.000000262 0.000001060 14 6 -0.000000403 0.000000543 -0.000001248 15 6 0.000000453 -0.000000203 -0.000001195 16 6 0.000000318 -0.000000445 0.000001552 17 6 -0.000000878 0.000001177 0.000001463 18 6 0.000000640 -0.000000830 -0.000001852 19 6 -0.000000062 -0.000000176 0.000001802 20 6 -0.000001082 0.000001323 0.000002091 21 6 0.000000382 -0.000001230 0.000003174 22 6 0.000001107 -0.000001241 -0.000001937 23 6 -0.000000267 0.000000656 0.000002301 24 6 0.000000183 -0.000000335 -0.000002282 25 6 -0.000000776 -0.000000724 0.000003415 26 6 0.000000687 -0.000000734 -0.000002875 27 6 -0.000000434 0.000000600 -0.000002004 28 6 0.000000281 -0.000000392 -0.000003127 29 6 -0.000000680 0.000001011 -0.000002218 30 6 -0.000000273 0.000000540 -0.000002952 31 6 -0.000000629 0.000000933 -0.000003189 32 1 0.000000578 -0.000000792 -0.000000580 33 1 0.000000532 -0.000000797 0.000000873 34 1 0.000000928 -0.000001348 0.000001134 35 1 -0.000000731 0.000001105 -0.000001350 36 1 -0.000000564 0.000000844 -0.000000873 37 1 -0.000000208 0.000000376 -0.000002140 38 1 -0.000000591 0.000000879 0.000001295 39 1 -0.000001168 0.000001638 0.000001411 40 1 0.000000505 -0.000000721 0.000002099 41 1 -0.000001506 0.000002020 0.000002343 42 1 0.000000976 -0.000001505 0.000003224 43 1 0.000001599 -0.000002077 -0.000002284 44 1 -0.000000586 0.000000710 0.000004357 45 1 0.000001117 -0.000001437 -0.000003125 46 1 -0.000000623 0.000000973 -0.000001492 47 1 0.000000612 -0.000000736 -0.000003658 48 1 -0.000001199 0.000001708 -0.000002079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004568 RMS 0.000001505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000494 RMS 0.000000077 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -4.05D-11 DEPred=-4.37D-11 R= 9.26D-01 Trust test= 9.26D-01 RLast= 1.13D-04 DXMaxT set to 7.55D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00155 0.00277 0.00338 0.00367 0.00629 Eigenvalues --- 0.00736 0.01031 0.01272 0.01426 0.01525 Eigenvalues --- 0.01813 0.01875 0.01918 0.02042 0.02059 Eigenvalues --- 0.02122 0.02129 0.02158 0.02163 0.02168 Eigenvalues --- 0.02180 0.02197 0.02201 0.02202 0.02222 Eigenvalues --- 0.02234 0.02244 0.02254 0.02266 0.02425 Eigenvalues --- 0.02434 0.02488 0.02518 0.02849 0.04069 Eigenvalues --- 0.04931 0.05183 0.05349 0.05611 0.05637 Eigenvalues --- 0.05686 0.05902 0.06236 0.06703 0.06797 Eigenvalues --- 0.07856 0.08409 0.08523 0.09157 0.12727 Eigenvalues --- 0.14104 0.15334 0.15781 0.15956 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16032 0.16090 0.16231 0.16376 0.17148 Eigenvalues --- 0.17507 0.19389 0.20494 0.21683 0.22145 Eigenvalues --- 0.22569 0.22803 0.23136 0.23878 0.24099 Eigenvalues --- 0.24388 0.24682 0.24968 0.24991 0.25038 Eigenvalues --- 0.25305 0.25657 0.25841 0.26340 0.27539 Eigenvalues --- 0.28156 0.28705 0.30121 0.31440 0.32130 Eigenvalues --- 0.32984 0.33539 0.34296 0.34428 0.34452 Eigenvalues --- 0.34541 0.34629 0.34889 0.35189 0.35348 Eigenvalues --- 0.35350 0.35397 0.35432 0.35514 0.35541 Eigenvalues --- 0.35588 0.35895 0.35964 0.36053 0.36291 Eigenvalues --- 0.37029 0.40710 0.41560 0.42315 0.42424 Eigenvalues --- 0.43073 0.44263 0.44815 0.45428 0.46175 Eigenvalues --- 0.46389 0.46538 0.47045 0.47419 0.47645 Eigenvalues --- 0.48977 0.49425 0.49612 0.49788 0.52072 Eigenvalues --- 0.52707 0.53748 0.55790 0.56250 0.60970 Eigenvalues --- 0.65549 0.66480 1.26220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.41521426D-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= 1.54675984D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 0.00000 0.00000 -0.00000 -0.00000 3.23608 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04236 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A13 1.90974 0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 -0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 -0.00000 -0.00000 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3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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 0.000007 0.000004 NO Predicted change in Energy=-1.988881D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631697 2.627288 2 9 0 -3.562799 -1.020788 1.750591 3 9 0 -6.953377 -0.906722 -1.482003 4 8 0 -0.769935 0.276651 -1.202658 5 7 0 -2.140098 1.986270 0.764601 6 7 0 1.556663 -1.067909 0.257502 7 7 0 -1.856139 2.696928 -0.348564 8 7 0 -3.727589 3.486292 0.631658 9 7 0 8.614638 0.925722 -1.746726 10 6 0 -1.498095 -0.215775 -0.101169 11 6 0 -0.872860 -1.581963 0.305565 12 6 0 -1.383114 0.793856 1.069004 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802215 -2.535813 -0.888256 15 6 0 0.489648 -1.405101 0.914494 16 6 0 -3.934388 -0.804861 0.467166 17 6 0 -3.417727 -0.206995 -1.772070 18 6 0 2.656355 -0.963626 1.077726 19 6 0 -5.274434 -0.975570 0.157846 20 6 0 -4.752179 -0.367046 -2.134485 21 6 0 -3.262337 2.458924 1.325588 22 6 0 2.412398 -1.232689 2.402216 23 6 0 -5.660140 -0.748951 -1.156815 24 6 0 3.943574 -0.572026 0.491255 25 6 0 -2.836977 3.584893 -0.382941 26 6 0 5.139967 -0.644429 1.221748 27 6 0 3.983766 -0.110209 -0.833632 28 6 0 6.343018 -0.258754 0.652406 29 6 0 5.181405 0.276624 -1.414878 30 6 0 6.368675 0.205279 -0.671802 31 6 0 7.606498 0.602166 -1.264202 32 1 0 -1.530524 -2.008503 1.069788 33 1 0 -0.332797 1.064112 1.200449 34 1 0 -1.767347 0.383383 2.001385 35 1 0 -0.134131 -2.134899 -1.651943 36 1 0 -1.794082 -2.674784 -1.326381 37 1 0 -0.424093 -3.510691 -0.569711 38 1 0 -0.986163 1.226160 -1.277079 39 1 0 -2.686436 0.085475 -2.517369 40 1 0 -5.988629 -1.272226 0.917235 41 1 0 -5.088485 -0.200761 -3.152141 42 1 0 -3.688645 2.036088 2.224215 43 1 0 3.095733 -1.208284 3.239751 44 1 0 -2.901159 4.328359 -1.165362 45 1 0 5.137415 -1.015922 2.241452 46 1 0 3.058486 -0.057190 -1.397223 47 1 0 7.264477 -0.319111 1.222479 48 1 0 5.205224 0.635618 -2.438847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455189 0.000000 3 F 8.771789 4.686011 0.000000 4 O 4.545126 4.266746 6.301854 0.000000 5 N 4.998349 3.469676 6.048495 2.944529 0.000000 6 N 2.562163 5.332957 8.687499 3.058262 4.821950 7 N 5.869341 4.597886 6.344511 2.786944 1.350853 8 N 7.094779 4.646820 5.845669 4.734367 2.188119 9 N 9.345097 12.818350 15.677723 9.422712 11.094858 10 C 3.815615 2.887917 5.669587 1.409247 2.451679 11 C 2.840207 3.104640 6.373699 2.395783 3.814301 12 C 3.593684 2.916937 6.358257 2.409136 1.444832 13 C 4.998602 2.372073 4.137949 2.423599 2.826806 14 C 3.952763 4.108484 6.390874 2.830166 4.997109 15 C 1.749107 4.155609 7.835190 2.982812 4.294115 16 C 5.235372 1.353471 3.594987 3.737879 3.331419 17 C 6.233552 3.618349 3.615878 2.751172 3.588516 18 C 2.536675 6.255709 9.944969 4.298594 5.639672 19 C 6.555257 2.338499 2.347913 4.869244 4.354849 20 C 7.394852 4.115315 2.358444 4.140158 4.556946 21 C 5.884361 3.518423 5.730088 4.167303 1.340719 22 C 1.712462 6.014357 10.144513 5.039888 5.811084 23 C 7.506466 3.595239 1.342796 4.996805 4.854273 24 C 3.975642 7.624497 11.079229 5.080036 6.605351 25 C 7.016370 5.127483 6.190904 3.986109 2.087604 26 C 4.702530 8.726939 12.394678 6.453920 7.754283 27 C 4.966933 8.028575 10.985259 4.783672 6.667180 28 C 6.076924 9.995594 13.482198 7.370347 8.775874 29 C 6.285607 9.389599 12.192528 5.955122 7.827989 30 C 6.759391 10.295892 13.392910 7.158677 8.811038 31 C 8.183900 11.682301 14.639472 8.382982 10.051265 32 H 2.797330 2.359919 6.093677 3.311259 4.052522 33 H 3.240772 3.883603 7.410251 2.566341 2.075253 34 H 3.294186 2.293086 6.379128 3.357397 2.058598 35 H 4.400989 4.957241 6.931047 2.534102 5.181469 36 H 4.822330 3.915586 5.456059 3.126524 5.120288 37 H 3.893464 4.629783 7.088334 3.855410 5.911145 38 H 5.144776 4.566685 6.340254 0.976658 2.465317 39 H 6.427309 4.495255 4.501469 2.331949 3.831819 40 H 6.973465 2.577277 2.611642 5.841895 5.045026 41 H 8.347553 5.199707 2.601070 4.762171 5.368143 42 H 5.781563 3.095909 5.749318 4.833006 2.128603 43 H 2.449300 6.825599 11.107228 6.073172 6.614036 44 H 7.957874 6.128125 6.627730 4.578192 3.128794 45 H 4.435003 8.714051 12.651612 6.959125 8.009772 46 H 4.893670 7.394502 10.048198 3.847871 5.989531 47 H 6.780416 10.862834 14.484712 8.413560 9.693837 48 H 7.109542 9.857652 12.293329 6.112246 8.126506 6 7 8 9 10 6 N 0.000000 7 N 5.117473 0.000000 8 N 6.985990 2.255273 0.000000 9 N 7.603058 10.711171 12.827462 0.000000 10 C 3.191602 2.945036 4.383261 10.309133 0.000000 11 C 2.483776 4.438878 5.826064 10.025617 1.556542 12 C 3.573093 2.419697 3.596811 10.387529 1.549800 13 C 4.631684 3.311438 4.126223 11.734238 1.531784 14 C 3.005296 5.365035 6.865398 10.069573 2.546827 15 C 1.297635 4.891285 6.464581 8.861731 2.529266 16 C 5.501345 4.152958 4.299281 12.859793 2.570127 17 C 5.441038 3.591337 4.417499 12.085590 2.544990 18 C 1.375851 5.983023 7.794581 6.859176 4.382754 19 C 6.832448 5.042661 4.746097 14.147389 3.860714 20 C 6.783384 4.578701 4.852787 13.434783 3.840093 21 C 6.066476 2.199278 1.324191 12.363347 3.507449 22 C 2.315002 6.420988 7.943746 7.767898 4.753210 23 C 7.360997 5.195938 4.987050 14.384776 4.326810 24 C 2.449058 6.710293 8.679655 5.391720 5.485403 25 C 6.431393 1.323521 1.353634 11.835142 4.039441 26 C 3.734859 7.910502 9.800235 4.832240 6.782162 27 C 2.828178 6.497677 8.634054 4.832377 5.531586 28 C 4.870305 8.772922 10.744436 3.509854 7.877358 29 C 4.212288 7.518106 9.688160 3.509778 6.825247 30 C 5.063602 8.600020 10.695728 2.592075 7.898669 31 C 6.457959 9.734882 11.847953 1.163556 9.214949 32 H 3.327950 4.925326 5.933955 10.930084 2.141511 33 H 3.000788 2.717738 4.208930 9.421337 2.165696 34 H 4.024478 3.298884 3.917492 11.051157 2.202776 35 H 2.764639 5.292510 7.051635 9.269160 2.819278 36 H 4.039582 5.460336 6.747682 11.021877 2.763236 37 H 3.251900 6.374496 7.830335 10.137345 3.497068 38 H 3.752820 1.944776 4.033223 9.616975 1.929771 39 H 5.199432 3.494681 4.750361 11.358440 2.709415 40 H 7.576835 5.868042 5.276112 15.006101 4.724208 41 H 7.519016 5.167660 5.455597 13.820988 4.711640 42 H 6.404376 3.227070 2.154262 12.975826 3.908556 43 H 3.358906 7.255875 8.683255 7.738039 5.766288 44 H 7.142579 2.102568 2.149731 12.022042 4.873422 45 H 4.093965 8.330860 10.072222 5.636189 7.082239 46 H 2.452578 5.730479 7.919813 5.653238 4.739971 47 H 5.837038 9.733976 11.647132 3.491235 8.862584 48 H 4.846060 7.647296 9.866585 3.491030 7.150112 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520847 2.520231 0.000000 14 C 1.529715 3.905765 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162745 3.070359 1.395419 3.826731 4.486924 17 C 3.561384 3.634977 1.395890 3.611845 4.890876 18 C 3.665233 4.405239 5.861516 4.277682 2.217242 19 C 4.445603 4.370749 2.449873 4.850714 5.829379 20 C 4.741201 4.791725 2.440288 4.675345 6.152282 21 C 4.804042 2.523840 3.402375 5.991719 5.401581 22 C 3.912909 4.504470 6.154756 4.781116 2.437214 23 C 5.074497 5.062359 2.795164 5.183091 6.522327 24 C 4.924682 5.529288 6.983051 5.318084 3.578093 25 C 5.570296 3.465798 4.006715 6.469825 6.135944 26 C 6.154060 6.681510 8.288639 6.583235 4.722128 27 C 5.201024 5.765480 6.972086 5.365832 4.116011 28 C 7.344390 7.808626 9.383130 7.655912 5.970321 29 C 6.562651 7.037762 8.237591 6.632558 5.501522 30 C 7.522586 7.966621 9.363549 7.679980 6.298619 31 C 8.895735 9.289441 10.657351 8.983023 7.708786 32 H 1.094758 2.806234 2.639053 2.154629 2.114074 33 H 2.845031 1.092465 3.455623 4.188377 2.618243 34 H 2.745633 1.088787 2.860743 4.219385 3.077992 35 H 2.164092 4.188211 3.521839 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007744 1.093085 2.733367 38 H 3.225393 2.418380 2.702873 3.786484 3.728879 39 H 3.746781 3.881047 2.131244 3.615999 4.907852 40 H 5.161509 5.050001 3.426973 5.635188 6.479641 41 H 5.624495 5.704131 3.426542 5.380497 7.007390 42 H 4.969926 2.862365 3.712011 6.238689 5.569137 43 H 4.949627 5.364772 7.153587 5.830675 3.498176 44 H 6.419465 4.448546 4.798749 7.183259 6.978247 45 H 6.339674 6.867840 8.570206 6.883629 4.849125 46 H 4.547515 5.151151 6.112409 4.616018 3.709423 47 H 8.285637 8.720268 10.375142 8.627890 6.868226 48 H 7.027985 7.465672 8.477381 6.967900 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620868 6.751912 0.000000 19 C 1.385837 2.786152 7.983967 0.000000 20 C 2.762073 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089835 6.841506 4.148240 4.709334 22 C 6.648996 7.243416 1.373383 8.011909 8.524210 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881439 7.710036 1.467730 9.232859 9.085849 25 C 4.604013 4.079874 7.280060 5.199180 4.727973 26 C 9.107088 9.076807 2.508178 10.473838 10.449679 27 C 8.054302 7.461377 2.478635 9.351264 8.836001 28 C 10.293571 10.057480 3.777463 11.650047 11.440361 29 C 9.370666 8.620124 3.758613 10.647347 9.980392 30 C 10.414928 9.856684 4.267142 11.732207 11.231223 31 C 11.754549 11.065542 5.695634 13.054879 12.427134 32 H 2.755081 3.857865 4.315297 3.989417 4.831232 33 H 4.123375 4.468599 3.614114 5.446751 5.718473 34 H 2.908921 4.160681 4.715583 4.188681 5.155365 35 H 4.549898 3.809625 4.075510 5.571543 4.968351 36 H 3.360704 2.987447 5.339868 4.147662 3.837841 37 H 4.551791 4.617566 4.323280 5.521049 5.573450 38 H 3.982394 2.865564 4.858828 5.029502 4.178077 39 H 3.355225 1.084342 6.524626 3.870442 2.149109 40 H 2.154275 3.869963 8.651980 1.083860 3.414843 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349418 4.590764 7.111382 3.981795 5.089639 43 H 7.567865 8.279257 2.219743 8.922555 9.548812 44 H 5.484765 4.604821 7.995156 5.959444 5.139289 45 H 9.246094 9.484365 2.740921 10.618363 10.833925 46 H 7.275661 6.488781 2.666217 8.526383 7.851499 47 H 11.234813 11.094565 4.655227 12.601137 12.476839 48 H 9.698062 8.689642 4.628240 10.916134 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854907 0.000000 23 C 4.711925 8.835529 0.000000 24 C 7.861802 2.536286 9.745705 0.000000 25 C 2.089931 7.649976 5.229850 8.001254 0.000000 26 C 8.957695 3.029718 11.059421 1.403644 9.170269 27 C 7.985530 3.768272 9.670438 1.403644 7.770421 28 C 10.005088 4.411367 12.148636 2.425168 10.005891 29 C 9.141628 4.951326 10.893002 2.426062 8.735215 30 C 10.090831 5.212433 12.076347 2.799646 9.810670 31 C 11.326347 6.617249 13.335694 4.228164 10.896763 32 H 4.798178 4.233661 4.857773 5.688929 5.924806 33 H 3.247055 3.775664 6.101186 4.633277 3.890036 34 H 2.645670 4.499180 5.139090 5.983972 4.132649 35 H 6.305122 4.871857 5.718634 4.864519 6.452268 36 H 5.961850 5.803150 4.322498 6.375429 6.415704 37 H 6.876342 4.697587 5.948789 5.370094 7.496946 38 H 3.670769 5.579728 5.075587 5.537399 3.128676 39 H 4.553377 7.206801 3.374950 7.310346 4.101752 40 H 4.639062 8.531354 2.164118 9.965962 5.934221 41 H 5.518949 9.390367 2.146771 9.746295 5.202782 42 H 1.080768 6.923823 4.803603 8.249617 3.149825 43 H 7.585347 1.081207 9.808470 2.945825 8.443666 44 H 3.135294 8.478606 5.778505 8.579541 1.081222 45 H 9.136148 2.738348 11.322839 2.164599 9.573185 46 H 7.327846 4.029264 8.749329 2.148206 7.003572 47 H 10.887696 5.076325 13.148822 3.409846 10.947968 48 H 9.444311 5.892906 11.027999 3.411110 8.809198 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134650 8.076416 7.513013 8.386376 33 H 5.733299 4.914187 6.827652 6.153576 7.010894 34 H 7.026750 6.430883 8.246823 7.743862 8.565774 35 H 6.188353 4.661124 7.126247 5.841794 6.980228 36 H 7.661354 6.340614 8.715801 7.574699 8.680659 37 H 6.510265 5.573343 7.606737 6.817599 7.743419 38 H 6.875515 5.165533 7.723003 6.241754 7.449980 39 H 8.704386 6.882213 9.575855 7.947008 9.242050 40 H 11.150449 10.191393 12.376057 11.515526 12.546355 41 H 11.133237 9.364263 12.048120 10.426725 11.729597 42 H 9.280868 8.533635 10.410146 9.747641 10.624898 43 H 2.927313 4.311244 4.259204 5.312302 5.292500 44 H 9.751237 8.198361 10.478582 9.044703 10.157421 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325882 3.300392 0.000000 34 H 9.928791 2.577805 1.778433 0.000000 35 H 8.219441 3.061651 4.290603 4.728207 0.000000 36 H 9.955560 2.501003 4.743371 4.519638 1.775642 37 H 9.049216 2.483690 4.906182 4.855788 1.774291 38 H 8.615298 4.033257 2.567351 3.474025 3.487578 39 H 10.381806 4.311447 4.507718 4.620889 3.491888 40 H 13.896025 4.521071 6.125939 4.662151 6.451358 41 H 12.859689 5.809622 6.569742 6.158735 5.526039 42 H 11.908209 4.727464 3.640680 2.544106 6.712399 43 H 6.626486 5.172170 4.591009 5.264646 5.934585 44 H 11.149222 6.857868 4.780047 5.184270 7.047475 45 H 4.583033 6.842472 5.944195 7.049214 6.648295 46 H 4.597485 5.563522 4.416562 5.918894 3.817663 47 H 2.673819 8.957087 7.722200 9.092526 8.142407 48 H 2.673393 8.041903 6.640615 8.270189 6.066605 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984034 4.822245 0.000000 39 H 3.135885 4.673754 2.393828 0.000000 40 H 4.959355 6.179466 6.006797 4.954224 0.000000 41 H 4.506359 6.275439 4.730857 2.500941 4.303268 42 H 6.195839 7.016415 4.496493 5.224169 4.235926 43 H 6.849122 5.674703 6.556687 8.261460 9.376770 44 H 7.091936 8.242655 3.647372 4.458261 6.725789 45 H 7.970377 6.712442 7.409805 9.223454 11.207502 46 H 5.514003 4.973911 4.245069 5.854844 9.417182 47 H 9.700689 8.515411 8.758351 10.638177 13.290840 48 H 7.822189 7.237041 6.327063 7.911202 11.840841 41 42 43 44 45 41 H 0.000000 42 H 5.989011 0.000000 43 H 10.433255 7.588482 0.000000 44 H 5.407829 4.166997 9.274813 0.000000 45 H 11.589839 9.338866 2.280805 10.236523 0.000000 46 H 8.335075 7.938539 4.777859 7.402984 4.298962 47 H 13.105227 11.248170 4.715765 11.429826 2.459318 48 H 10.352235 10.139348 6.332173 8.998419 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0825380744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0282836972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1458 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2909 1150. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001007 -0.000001133 -0.000001357 2 9 0.000000721 -0.000001248 0.000001053 3 9 -0.000000773 0.000000831 0.000002732 4 8 -0.000000576 0.000000491 0.000000377 5 7 0.000000670 -0.000000585 0.000002934 6 7 0.000000001 0.000000166 -0.000001244 7 7 -0.000000885 -0.000000500 0.000002181 8 7 -0.000000253 -0.000000992 0.000003417 9 7 -0.000000980 0.000001248 -0.000003467 10 6 0.000000019 -0.000000080 0.000000905 11 6 0.000000216 -0.000000224 -0.000000740 12 6 0.000000700 -0.000000688 0.000001225 13 6 -0.000000146 0.000000315 0.000000847 14 6 -0.000000427 0.000000431 -0.000001362 15 6 0.000000683 -0.000001123 -0.000001180 16 6 0.000000186 -0.000000435 0.000001616 17 6 -0.000000849 0.000001122 0.000001491 18 6 0.000000341 -0.000000541 -0.000001903 19 6 0.000000137 -0.000000215 0.000001969 20 6 -0.000001064 0.000001320 0.000002094 21 6 0.000000964 -0.000000851 0.000003111 22 6 0.000001346 -0.000002128 -0.000001972 23 6 -0.000000360 0.000000813 0.000002190 24 6 0.000000359 -0.000000245 -0.000002193 25 6 0.000000202 0.000001392 0.000004760 26 6 0.000000764 -0.000000720 -0.000002866 27 6 -0.000000401 0.000000708 -0.000002277 28 6 0.000000139 -0.000000490 -0.000002893 29 6 -0.000000774 0.000000909 -0.000002212 30 6 -0.000000368 0.000000601 -0.000003061 31 6 -0.000000380 0.000000999 -0.000003275 32 1 0.000000656 -0.000000748 -0.000000568 33 1 0.000000565 -0.000000817 0.000000933 34 1 0.000000925 -0.000001420 0.000001080 35 1 -0.000000739 0.000001117 -0.000001326 36 1 -0.000000564 0.000000837 -0.000000887 37 1 -0.000000227 0.000000397 -0.000002131 38 1 -0.000000682 0.000000928 0.000001375 39 1 -0.000001127 0.000001635 0.000001434 40 1 0.000000487 -0.000000726 0.000002098 41 1 -0.000001532 0.000002023 0.000002308 42 1 0.000001038 -0.000001425 0.000003120 43 1 0.000001682 -0.000002173 -0.000002294 44 1 -0.000000647 0.000000700 0.000004292 45 1 0.000001089 -0.000001437 -0.000003097 46 1 -0.000000594 0.000000967 -0.000001475 47 1 0.000000647 -0.000000718 -0.000003631 48 1 -0.000001197 0.000001715 -0.000002133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004760 RMS 0.000001513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000652 RMS 0.000000123 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 1.32D-11 DEPred=-1.99D-11 R=-6.63D-01 Trust test=-6.63D-01 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00136 0.00252 0.00318 0.00368 0.00641 Eigenvalues --- 0.00732 0.01028 0.01256 0.01427 0.01535 Eigenvalues --- 0.01812 0.01878 0.01923 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02166 0.02168 Eigenvalues --- 0.02179 0.02197 0.02200 0.02202 0.02222 Eigenvalues --- 0.02239 0.02245 0.02255 0.02266 0.02430 Eigenvalues --- 0.02467 0.02511 0.02767 0.03200 0.04072 Eigenvalues --- 0.04930 0.05142 0.05387 0.05622 0.05635 Eigenvalues --- 0.05686 0.05881 0.06234 0.06710 0.06777 Eigenvalues --- 0.07852 0.08437 0.08565 0.09159 0.12740 Eigenvalues --- 0.14456 0.15319 0.15848 0.15947 0.15993 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16038 0.16094 0.16245 0.16364 0.17110 Eigenvalues --- 0.17668 0.19341 0.20493 0.21715 0.22123 Eigenvalues --- 0.22554 0.22799 0.23240 0.23921 0.24073 Eigenvalues --- 0.24452 0.24645 0.24972 0.24994 0.25036 Eigenvalues --- 0.25296 0.25774 0.25881 0.26339 0.27570 Eigenvalues --- 0.28109 0.28651 0.30157 0.31711 0.32147 Eigenvalues --- 0.33123 0.33649 0.34285 0.34451 0.34457 Eigenvalues --- 0.34553 0.34634 0.34883 0.35217 0.35346 Eigenvalues --- 0.35351 0.35421 0.35443 0.35510 0.35552 Eigenvalues --- 0.35588 0.35898 0.35955 0.36127 0.36281 Eigenvalues --- 0.37049 0.40973 0.41580 0.42265 0.42362 Eigenvalues --- 0.43050 0.44512 0.44831 0.45447 0.46323 Eigenvalues --- 0.46533 0.46712 0.47168 0.47424 0.47659 Eigenvalues --- 0.48979 0.49633 0.49656 0.50530 0.52081 Eigenvalues --- 0.52798 0.53812 0.56034 0.56278 0.61293 Eigenvalues --- 0.65648 0.67066 1.26257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.74934755D-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= 1.36445936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23608 0.00000 0.00000 -0.00000 -0.00000 3.23608 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 -0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04236 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 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1.20535 D48 -3.05774 -0.00000 0.00000 0.00001 0.00001 -3.05774 D49 0.07229 -0.00000 0.00000 0.00001 0.00001 0.07230 D50 1.15497 0.00000 0.00000 0.00001 0.00001 1.15497 D51 -1.99818 -0.00000 0.00000 0.00001 0.00001 -1.99818 D52 -0.95657 0.00000 0.00000 0.00001 0.00001 -0.95657 D53 2.17346 0.00000 0.00000 0.00001 0.00001 2.17347 D54 1.11576 -0.00000 0.00000 -0.00000 -0.00000 1.11576 D55 -0.98286 -0.00000 0.00000 -0.00000 -0.00000 -0.98286 D56 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 0.00000 0.00000 0.00000 0.00000 -1.05378 D58 3.13080 0.00000 0.00000 0.00000 0.00000 3.13080 D59 1.03862 0.00000 0.00000 0.00000 0.00000 1.03863 D60 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D61 1.06274 0.00000 0.00000 0.00000 0.00000 1.06274 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02943 D63 1.87885 -0.00000 0.00000 -0.00002 -0.00002 1.87882 D64 -1.25188 0.00000 0.00000 -0.00001 -0.00001 -1.25190 D65 -2.23779 -0.00000 0.00000 -0.00003 -0.00003 -2.23782 D66 0.91466 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0.00000 0.00000 -0.00591 D85 0.00293 -0.00000 0.00000 -0.00001 -0.00001 0.00291 D86 -3.12650 -0.00000 0.00000 -0.00001 -0.00001 -3.12650 D87 3.13058 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D89 -2.96828 -0.00000 0.00000 -0.00005 -0.00005 -2.96832 D90 0.17532 -0.00000 0.00000 -0.00005 -0.00005 0.17527 D91 0.18777 -0.00000 0.00000 -0.00005 -0.00005 0.18772 D92 -2.95182 -0.00000 0.00000 -0.00005 -0.00005 -2.95187 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 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0.00000 0.00000 -0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.172652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631662 2.627290 2 9 0 -3.562810 -1.020789 1.750585 3 9 0 -6.953366 -0.906723 -1.482033 4 8 0 -0.769934 0.276674 -1.202643 5 7 0 -2.140118 1.986268 0.764630 6 7 0 1.556668 -1.067902 0.257499 7 7 0 -1.856162 2.696942 -0.348525 8 7 0 -3.727634 3.486264 0.631689 9 7 0 8.614654 0.925668 -1.746748 10 6 0 -1.498095 -0.215764 -0.101161 11 6 0 -0.872855 -1.581954 0.305562 12 6 0 -1.383123 0.793857 1.069022 13 6 0 -2.971800 -0.418677 -0.466373 14 6 0 -0.802206 -2.535793 -0.888267 15 6 0 0.489652 -1.405089 0.914491 16 6 0 -3.934391 -0.804859 0.467157 17 6 0 -3.417717 -0.206984 -1.772074 18 6 0 2.656360 -0.963616 1.077724 19 6 0 -5.274433 -0.975571 0.157828 20 6 0 -4.752165 -0.367037 -2.134498 21 6 0 -3.262372 2.458896 1.325610 22 6 0 2.412401 -1.232673 2.402214 23 6 0 -5.660132 -0.748948 -1.156835 24 6 0 3.943581 -0.572027 0.491251 25 6 0 -2.837007 3.584901 -0.382894 26 6 0 5.139966 -0.644374 1.221763 27 6 0 3.983784 -0.110276 -0.833660 28 6 0 6.343018 -0.258712 0.652416 29 6 0 5.181425 0.276542 -1.414911 30 6 0 6.368686 0.205251 -0.671815 31 6 0 7.606513 0.602124 -1.264220 32 1 0 -1.530517 -2.008503 1.069781 33 1 0 -0.332809 1.064121 1.200468 34 1 0 -1.767352 0.383373 2.001400 35 1 0 -0.134123 -2.134871 -1.651951 36 1 0 -1.794073 -2.674765 -1.326393 37 1 0 -0.424080 -3.510672 -0.569729 38 1 0 -0.986171 1.226182 -1.277059 39 1 0 -2.686421 0.085491 -2.517366 40 1 0 -5.988634 -1.272232 0.917210 41 1 0 -5.088465 -0.200750 -3.152156 42 1 0 -3.688681 2.036041 2.224227 43 1 0 3.095736 -1.208272 3.239750 44 1 0 -2.901193 4.328375 -1.165305 45 1 0 5.137406 -1.015810 2.241487 46 1 0 3.058510 -0.057299 -1.397266 47 1 0 7.264471 -0.319027 1.222505 48 1 0 5.205253 0.635483 -2.438899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455195 0.000000 3 F 8.771790 4.686011 0.000000 4 O 4.545110 4.266745 6.301850 0.000000 5 N 4.998323 3.469661 6.048491 2.944533 0.000000 6 N 2.562163 5.332971 8.687498 3.058264 4.821967 7 N 5.869318 4.597872 6.344504 2.786953 1.350853 8 N 7.094754 4.646786 5.845640 4.734367 2.188121 9 N 9.345098 12.818372 15.677722 9.422725 11.094909 10 C 3.815602 2.887919 5.669586 1.409246 2.451680 11 C 2.840208 3.104651 6.373699 2.395782 3.814303 12 C 3.593660 2.916934 6.358259 2.409136 1.444831 13 C 4.998595 2.372074 4.137948 2.423596 2.826804 14 C 3.952774 4.108493 6.390868 2.830167 4.997111 15 C 1.749108 4.155621 7.835191 2.982808 4.294118 16 C 5.235373 1.353471 3.594986 3.737878 3.331410 17 C 6.233542 3.618349 3.615878 2.751168 3.588520 18 C 2.536676 6.255724 9.944969 4.298591 5.639684 19 C 6.555260 2.338499 2.347913 4.869241 4.354840 20 C 7.394846 4.115316 2.358444 4.140154 4.556948 21 C 5.884336 3.518390 5.730069 4.167301 1.340720 22 C 1.712462 6.014371 10.144516 5.039879 5.811084 23 C 7.506466 3.595240 1.342796 4.996802 4.854270 24 C 3.975643 7.624514 11.079229 5.080039 6.605376 25 C 7.016345 5.127465 6.190897 3.986118 2.087605 26 C 4.702530 8.726949 12.394676 6.453913 7.754280 27 C 4.966935 8.028601 10.985261 4.783693 6.667249 28 C 6.076924 9.995607 13.482196 7.370344 8.775883 29 C 6.285609 9.389626 12.192529 5.955143 7.828061 30 C 6.759392 10.295912 13.392909 7.158686 8.811081 31 C 8.183901 11.682322 14.639471 8.382993 10.051313 32 H 2.797333 2.359934 6.093682 3.311258 4.052521 33 H 3.240746 3.883604 7.410250 2.566339 2.075253 34 H 3.294160 2.293087 6.379137 3.357397 2.058598 35 H 4.400998 4.957249 6.931038 2.534104 5.181473 36 H 4.822339 3.915592 5.456052 3.126526 5.120288 37 H 3.893485 4.629795 7.088330 3.855410 5.911146 38 H 5.144758 4.566680 6.340245 0.976658 2.465323 39 H 6.427294 4.495255 4.501469 2.331946 3.831827 40 H 6.973472 2.577278 2.611641 5.841893 5.045015 41 H 8.347545 5.199707 2.601070 4.762168 5.368148 42 H 5.781537 3.095866 5.749294 4.833000 2.128603 43 H 2.449299 6.825613 11.107232 6.073164 6.614035 44 H 7.957849 6.128108 6.627721 4.578203 3.128794 45 H 4.435003 8.714055 12.651611 6.959110 8.009740 46 H 4.893672 7.394535 10.048202 3.847909 5.989632 47 H 6.780416 10.862842 14.484709 8.413553 9.693829 48 H 7.109545 9.857684 12.293332 6.112278 8.126604 6 7 8 9 10 6 N 0.000000 7 N 5.117493 0.000000 8 N 6.986008 2.255273 0.000000 9 N 7.603058 10.711229 12.827536 0.000000 10 C 3.191607 2.945040 4.383256 10.309147 0.000000 11 C 2.483776 4.438882 5.826059 10.025615 1.556542 12 C 3.573107 2.419698 3.596811 10.387564 1.549801 13 C 4.631686 3.311437 4.126207 11.734247 1.531783 14 C 3.005290 5.365041 6.865390 10.069555 2.546828 15 C 1.297635 4.891290 6.464582 8.861731 2.529266 16 C 5.501352 4.152949 4.299251 12.859806 2.570127 17 C 5.441034 3.591341 4.417489 12.085590 2.544989 18 C 1.375851 5.983037 7.794598 6.859177 4.382756 19 C 6.832453 5.042651 4.746062 14.147398 3.860714 20 C 6.783379 4.578701 4.852771 13.434779 3.840092 21 C 6.066491 2.199277 1.324191 12.363410 3.507443 22 C 2.315002 6.420988 7.943750 7.767900 4.753207 23 C 7.360997 5.195932 4.987023 14.384778 4.326810 24 C 2.449058 6.710321 8.679688 5.391720 5.485409 25 C 6.431412 1.323521 1.353634 11.835208 4.039445 26 C 3.734863 7.910500 9.800239 4.832240 6.782159 27 C 2.828174 6.497754 8.634137 4.832376 5.531608 28 C 4.870308 8.772932 10.744455 3.509854 7.877359 29 C 4.212285 7.518188 9.688251 3.509778 6.825269 30 C 5.063602 8.600068 10.695787 2.592075 7.898680 31 C 6.457959 9.734936 11.848022 1.163556 9.214962 32 H 3.327949 4.925328 5.933946 10.930082 2.141511 33 H 3.000806 2.717737 4.208934 9.421377 2.165696 34 H 4.024487 3.298884 3.917493 11.051187 2.202777 35 H 2.764633 5.292519 7.051630 9.269142 2.819279 36 H 4.039577 5.460340 6.747668 11.021860 2.763237 37 H 3.251891 6.374501 7.830326 10.137317 3.497068 38 H 3.752829 1.944787 4.033226 9.617004 1.929770 39 H 5.199423 3.494693 4.750361 11.358435 2.709413 40 H 7.576843 5.868028 5.276072 15.006114 4.724208 41 H 7.519009 5.167663 5.455586 13.820979 4.711639 42 H 6.404387 3.227069 2.154262 12.975887 3.908546 43 H 3.358907 7.255874 8.683261 7.738044 5.766285 44 H 7.142598 2.102568 2.149731 12.022114 4.873427 45 H 4.093972 8.330828 10.072192 5.636188 7.082228 46 H 2.452569 5.730594 7.919927 5.653238 4.740005 47 H 5.837042 9.733969 11.647132 3.491235 8.862580 48 H 4.846056 7.647409 9.866708 3.491030 7.150141 11 12 13 14 15 11 C 0.000000 12 C 2.547101 0.000000 13 C 2.520847 2.520232 0.000000 14 C 1.529715 3.905767 3.060608 0.000000 15 C 1.502831 2.892496 3.855055 2.489443 0.000000 16 C 3.162750 3.070358 1.395419 3.826734 4.486930 17 C 3.561381 3.634979 1.395890 3.611836 4.890871 18 C 3.665233 4.405248 5.861517 4.277679 2.217243 19 C 4.445607 4.370749 2.449873 4.850714 5.829383 20 C 4.741198 4.791728 2.440288 4.675337 6.152279 21 C 4.804035 2.523840 3.402361 5.991710 5.401582 22 C 3.912909 4.504468 6.154755 4.781118 2.437214 23 C 5.074497 5.062360 2.795164 5.183087 6.522328 24 C 4.924682 5.529307 6.983055 5.318077 3.578093 25 C 5.570301 3.465799 4.006715 6.469831 6.135949 26 C 6.154063 6.681506 8.288636 6.583243 4.722131 27 C 5.201020 5.765531 6.972100 5.365801 4.116009 28 C 7.344393 7.808631 9.383130 7.655915 5.970323 29 C 6.562647 7.037814 8.237605 6.632527 5.501521 30 C 7.522585 7.966650 9.363556 7.679965 6.298619 31 C 8.895734 9.289474 10.657359 8.983006 7.708786 32 H 1.094758 2.806234 2.639056 2.154629 2.114074 33 H 2.845034 1.092465 3.455622 4.188381 2.618248 34 H 2.745633 1.088787 2.860749 4.219386 3.077992 35 H 2.164092 4.188214 3.521836 1.091002 2.740128 36 H 2.169367 4.235355 2.686375 1.093191 3.442243 37 H 2.165061 4.704704 4.007743 1.093085 2.733367 38 H 3.225392 2.418382 2.702868 3.786484 3.728879 39 H 3.746774 3.881050 2.131244 3.615987 4.907843 40 H 5.161515 5.050000 3.426973 5.635191 6.479649 41 H 5.624491 5.704133 3.426542 5.380486 7.007385 42 H 4.969914 2.862363 3.711992 6.238672 5.569134 43 H 4.949627 5.364770 7.153587 5.830676 3.498176 44 H 6.419470 4.448547 4.798749 7.183266 6.978252 45 H 6.339681 6.867814 8.570198 6.883654 4.849131 46 H 4.547507 5.151227 6.112430 4.615965 3.709419 47 H 8.285641 8.720261 10.375138 8.627901 6.868229 48 H 7.027979 7.465741 8.477401 6.967856 6.135638 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620875 6.751907 0.000000 19 C 1.385836 2.786152 7.983974 0.000000 20 C 2.762073 1.392020 8.096945 2.428545 0.000000 21 C 3.441024 4.089828 6.841522 4.148213 4.709323 22 C 6.649003 7.243410 1.373384 8.011916 8.524206 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881448 7.710032 1.467730 9.232866 9.085845 25 C 4.604002 4.079882 7.280074 5.199166 4.727976 26 C 9.107092 9.076800 2.508179 10.473842 10.449672 27 C 8.054320 7.461380 2.478636 9.351277 8.836001 28 C 10.293577 10.057473 3.777463 11.650051 11.440355 29 C 9.370683 8.620127 3.758614 10.647360 9.980391 30 C 10.414940 9.856682 4.267143 11.732216 11.231219 31 C 11.754561 11.065541 5.695635 13.054888 12.427130 32 H 2.755090 3.857866 4.315297 3.989426 4.831235 33 H 4.123375 4.468598 3.614127 5.446751 5.718472 34 H 2.908927 4.160688 4.715589 4.188688 5.155373 35 H 4.549899 3.809614 4.075507 5.571540 4.968339 36 H 3.360704 2.987439 5.339865 4.147660 3.837831 37 H 4.551795 4.617558 4.323275 5.521051 5.573442 38 H 3.982388 2.865557 4.858832 5.029494 4.178069 39 H 3.355225 1.084342 6.524615 3.870442 2.149109 40 H 2.154275 3.869963 8.651990 1.083860 3.414843 41 H 3.846591 2.167041 8.857548 3.404544 1.084609 42 H 3.349385 4.590752 7.111396 3.981761 5.089623 43 H 7.567872 8.279252 2.219744 8.922563 9.548809 44 H 5.484754 4.604829 7.995170 5.959430 5.139293 45 H 9.246093 9.484355 2.740923 10.618364 10.833917 46 H 7.275684 6.488790 2.666216 8.526399 7.851502 47 H 11.234816 11.094556 4.655228 12.601139 12.476831 48 H 9.698084 8.689650 4.628241 10.916149 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711906 8.835531 0.000000 24 C 7.861832 2.536286 9.745706 0.000000 25 C 2.089930 7.649976 5.229844 8.001284 0.000000 26 C 8.957697 3.029715 11.059420 1.403645 9.170266 27 C 7.985604 3.768276 9.670443 1.403645 7.770503 28 C 10.005104 4.411366 12.148635 2.425168 10.005903 29 C 9.141708 4.951330 10.893006 2.426062 8.735304 30 C 10.090882 5.212435 12.076349 2.799646 9.810723 31 C 11.326406 6.617251 13.335696 4.228164 10.896825 32 H 4.798169 4.233662 4.857779 5.688929 5.924808 33 H 3.247060 3.775663 6.101186 4.633301 3.890035 34 H 2.645670 4.499177 5.139099 5.983986 4.132650 35 H 6.305117 4.871858 5.718626 4.864511 6.452276 36 H 5.961836 5.803151 4.322491 6.375422 6.415708 37 H 6.876333 4.697590 5.948786 5.370082 7.496951 38 H 3.670771 5.579724 5.075579 5.537412 3.128686 39 H 4.553377 7.206790 3.374950 7.310337 4.101770 40 H 4.639031 8.531365 2.164118 9.965973 5.934203 41 H 5.518942 9.390361 2.146771 9.746287 5.202790 42 H 1.080768 6.923827 4.803578 8.249646 3.149825 43 H 7.585353 1.081207 9.808474 2.945827 8.443665 44 H 3.135293 8.478605 5.778498 8.579572 1.081222 45 H 9.136119 2.738341 11.322836 2.164599 9.573148 46 H 7.327949 4.029269 8.749337 2.148206 7.003691 47 H 10.887695 5.076322 13.148819 3.409846 10.947959 48 H 9.444418 5.892912 11.028007 3.411110 8.809322 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451482 1.428518 32 H 6.810234 6.134646 8.076418 7.513008 8.386375 33 H 5.733295 4.914251 6.827658 6.153638 7.010930 34 H 7.026744 6.430927 8.246826 7.743906 8.565799 35 H 6.188362 4.661089 7.126250 5.841760 6.980213 36 H 7.661362 6.340585 8.715804 7.574669 8.680645 37 H 6.510277 5.573295 7.606740 6.817552 7.743396 38 H 6.875510 5.165576 7.723005 6.241799 7.450003 39 H 8.704373 6.882211 9.575843 7.947006 9.242043 40 H 11.150457 10.191409 12.376065 11.515542 12.546367 41 H 11.133227 9.364257 12.048109 10.426719 11.729588 42 H 9.280871 8.533703 10.410163 9.747715 10.624947 43 H 2.927308 4.311252 4.259202 5.312310 5.292504 44 H 9.751234 8.198447 10.478594 9.044798 10.157477 45 H 1.085269 3.406958 2.133506 3.878319 3.390336 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325921 3.300394 0.000000 34 H 9.928819 2.577804 1.778432 0.000000 35 H 8.219423 3.061651 4.290608 4.728209 0.000000 36 H 9.955544 2.501003 4.743373 4.519638 1.775642 37 H 9.049189 2.483689 4.906186 4.855788 1.774291 38 H 8.615325 4.033257 2.567350 3.474027 3.487579 39 H 10.381800 4.311444 4.507716 4.620895 3.491873 40 H 13.896037 4.521081 6.125940 4.662158 6.451359 41 H 12.859680 5.809622 6.569741 6.158744 5.526024 42 H 11.908266 4.727447 3.640686 2.544105 6.712387 43 H 6.626491 5.172171 4.591008 5.264643 5.934586 44 H 11.149287 6.857871 4.780046 5.184270 7.047485 45 H 4.583032 6.842480 5.944164 7.049187 6.648321 46 H 4.597485 5.563514 4.416656 5.918957 3.817601 47 H 2.673819 8.957091 7.722192 9.092517 8.142419 48 H 2.673393 8.041897 6.640697 8.270250 6.066555 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984034 4.822245 0.000000 39 H 3.135876 4.673742 2.393823 0.000000 40 H 4.959355 6.179471 6.006790 4.954225 0.000000 41 H 4.506349 6.275428 4.730849 2.500941 4.303268 42 H 6.195816 7.016398 4.496492 5.224163 4.235888 43 H 6.849123 5.674706 6.556683 8.261449 9.376783 44 H 7.091942 8.242661 3.647383 4.458280 6.725769 45 H 7.970401 6.712481 7.409783 9.223438 11.207507 46 H 5.513956 4.973835 4.245140 5.854848 9.417201 47 H 9.700701 8.515428 8.758344 10.638163 13.290846 48 H 7.822147 7.236974 6.327127 7.911205 11.840860 41 42 43 44 45 41 H 0.000000 42 H 5.989000 0.000000 43 H 10.433250 7.588489 0.000000 44 H 5.407838 4.166997 9.274811 0.000000 45 H 11.589829 9.338839 2.280786 10.236485 0.000000 46 H 8.335071 7.938632 4.777870 7.403108 4.298962 47 H 13.105215 11.248171 4.715760 11.429816 2.459317 48 H 10.352229 10.139447 6.332184 8.998553 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484644 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865698 0.0627917 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0824259752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0281715435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 814. Iteration 1 A*A^-1 deviation from orthogonality is 3.70D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 814. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2770 1529. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001354 -0.000002444 -0.000001730 2 9 0.000000813 -0.000001261 0.000000874 3 9 -0.000001128 0.000000821 0.000002648 4 8 -0.000000209 0.000001084 0.000000120 5 7 -0.000000461 -0.000000734 0.000002165 6 7 0.000000214 -0.000000394 -0.000001276 7 7 0.000000784 0.000000941 0.000003186 8 7 0.000001047 0.000000275 0.000004597 9 7 -0.000001116 0.000001190 -0.000003378 10 6 -0.000000403 -0.000000266 0.000001167 11 6 0.000000204 0.000000175 -0.000000851 12 6 0.000000802 -0.000000805 0.000001084 13 6 -0.000000345 0.000000325 0.000000852 14 6 -0.000000419 0.000000439 -0.000001140 15 6 0.000000561 -0.000000090 -0.000000820 16 6 0.000000378 -0.000000476 0.000001830 17 6 -0.000000817 0.000001124 0.000001502 18 6 0.000000475 -0.000001031 -0.000002034 19 6 -0.000000251 -0.000000191 0.000001649 20 6 -0.000001319 0.000001265 0.000002098 21 6 0.000000942 -0.000001485 0.000003264 22 6 0.000001032 -0.000001092 -0.000001711 23 6 0.000000261 0.000000786 0.000002417 24 6 0.000000330 -0.000000343 -0.000002344 25 6 -0.000001337 -0.000000849 0.000003063 26 6 0.000000812 -0.000000662 -0.000002987 27 6 -0.000000481 0.000000626 -0.000001954 28 6 0.000000025 -0.000000458 -0.000003155 29 6 -0.000000550 0.000000983 -0.000002090 30 6 -0.000000356 0.000000535 -0.000002955 31 6 -0.000000291 0.000001075 -0.000003396 32 1 0.000000486 -0.000000759 -0.000000452 33 1 0.000000496 -0.000000708 0.000000911 34 1 0.000000833 -0.000001485 0.000001072 35 1 -0.000000728 0.000001150 -0.000001321 36 1 -0.000000589 0.000000829 -0.000000908 37 1 -0.000000208 0.000000370 -0.000002170 38 1 -0.000000512 0.000000839 0.000001386 39 1 -0.000001209 0.000001594 0.000001456 40 1 0.000000559 -0.000000721 0.000002135 41 1 -0.000001498 0.000002029 0.000002353 42 1 0.000000881 -0.000001445 0.000003153 43 1 0.000001652 -0.000002006 -0.000002309 44 1 -0.000000603 0.000000765 0.000004331 45 1 0.000001093 -0.000001483 -0.000003057 46 1 -0.000000632 0.000000989 -0.000001543 47 1 0.000000644 -0.000000737 -0.000003629 48 1 -0.000001214 0.000001719 -0.000002104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004597 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000743 RMS 0.000000133 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= 7.46D-11 DEPred=-4.17D-11 R=-1.79D+00 Trust test=-1.79D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00135 0.00265 0.00327 0.00368 0.00643 Eigenvalues --- 0.00729 0.01027 0.01241 0.01430 0.01535 Eigenvalues --- 0.01812 0.01886 0.01921 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02164 0.02165 0.02168 Eigenvalues --- 0.02180 0.02197 0.02201 0.02203 0.02223 Eigenvalues --- 0.02239 0.02245 0.02256 0.02267 0.02432 Eigenvalues --- 0.02473 0.02512 0.02802 0.03530 0.04067 Eigenvalues --- 0.04927 0.05148 0.05391 0.05611 0.05643 Eigenvalues --- 0.05685 0.05910 0.06357 0.06708 0.06773 Eigenvalues --- 0.07869 0.08442 0.08528 0.09152 0.12752 Eigenvalues --- 0.14281 0.15364 0.15849 0.15949 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16010 Eigenvalues --- 0.16044 0.16095 0.16243 0.16372 0.17149 Eigenvalues --- 0.17591 0.19412 0.20470 0.21710 0.22155 Eigenvalues --- 0.22555 0.22803 0.23217 0.23921 0.24073 Eigenvalues --- 0.24422 0.24667 0.24967 0.24994 0.25035 Eigenvalues --- 0.25303 0.25734 0.25866 0.26391 0.27557 Eigenvalues --- 0.28120 0.28654 0.30167 0.31621 0.32111 Eigenvalues --- 0.33101 0.33618 0.34281 0.34450 0.34454 Eigenvalues --- 0.34573 0.34638 0.34890 0.35275 0.35349 Eigenvalues --- 0.35352 0.35408 0.35439 0.35509 0.35543 Eigenvalues --- 0.35585 0.35892 0.35952 0.36126 0.36296 Eigenvalues --- 0.37038 0.40868 0.41570 0.42328 0.42555 Eigenvalues --- 0.43114 0.44366 0.44842 0.45427 0.46315 Eigenvalues --- 0.46533 0.46625 0.47146 0.47425 0.47647 Eigenvalues --- 0.49009 0.49615 0.49677 0.50121 0.52075 Eigenvalues --- 0.52810 0.53773 0.55811 0.56241 0.61354 Eigenvalues --- 0.65488 0.66688 1.26251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.24384680D-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= 1.35102238D-03 Quartic linear search produced a step of -0.83450. Iteration 1 RMS(Cart)= 0.00010004 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 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23608 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 0.00000 2.45218 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 -0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 -0.00000 0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 -0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 0.00000 -0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 0.00000 -0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61973 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 -0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 -0.00000 -0.00000 0.00000 -0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A4 1.91271 0.00000 0.00000 -0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 -0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 -0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 -0.00000 0.00000 0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 -0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 -0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 -0.00000 0.00000 1.94632 A17 1.85780 -0.00000 -0.00000 0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 -0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 -0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 -0.00000 -0.00000 0.00000 0.00000 1.91740 A22 1.90170 -0.00000 -0.00000 0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 -0.00000 0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 -0.00000 0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 -0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 -0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 -0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 -0.00000 0.00000 0.00000 2.08191 A40 2.04595 0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A44 2.09276 0.00000 -0.00000 0.00000 0.00000 2.09276 A45 2.00216 -0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07487 A47 2.20608 0.00000 -0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A51 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 0.00000 2.12222 A53 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A54 1.92659 -0.00000 -0.00000 0.00000 -0.00000 1.92659 A55 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A56 2.21514 -0.00000 -0.00000 -0.00000 -0.00000 2.21514 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10881 A59 2.25282 -0.00000 -0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 -0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 -0.00000 0.00000 0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00341 A67 2.12247 0.00000 -0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 -0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 -0.00000 -0.00000 -0.00000 -0.00000 2.10117 A77 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 -0.00000 -0.00000 0.00000 0.00000 2.09589 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 -0.00000 0.00000 -0.00000 3.14169 A85 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00512 0.00000 0.00001 -0.00001 0.00000 0.00512 D2 -3.12673 0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00430 -0.00000 -0.00001 0.00001 -0.00000 -0.00431 D4 3.12628 -0.00000 -0.00001 -0.00001 -0.00001 3.12627 D5 -2.85344 0.00000 0.00001 0.00001 0.00002 -2.85342 D6 -0.76883 0.00000 0.00000 0.00001 0.00001 -0.76881 D7 1.34082 0.00000 0.00000 0.00001 0.00001 1.34084 D8 3.00632 -0.00000 -0.00000 0.00002 0.00002 3.00634 D9 0.01304 -0.00000 -0.00001 0.00001 -0.00001 0.01304 D10 -1.01139 -0.00000 0.00000 0.00000 0.00001 -1.01139 D11 1.06871 -0.00000 0.00000 0.00001 0.00001 1.06872 D12 3.13644 0.00000 0.00000 0.00001 0.00001 3.13645 D13 1.94774 0.00000 0.00002 0.00003 0.00004 1.94778 D14 -2.25534 0.00000 0.00002 0.00003 0.00005 -2.25530 D15 -0.18761 0.00000 0.00002 0.00003 0.00005 -0.18757 D16 -0.02028 0.00000 0.00000 0.00000 0.00000 -0.02027 D17 3.13010 0.00000 0.00000 -0.00000 0.00000 3.13010 D18 -2.99403 -0.00000 -0.00001 -0.00002 -0.00003 -2.99405 D19 0.15635 0.00000 -0.00001 -0.00002 -0.00003 0.15632 D20 -0.00437 -0.00000 -0.00001 0.00001 -0.00000 -0.00437 D21 3.12711 -0.00000 -0.00000 0.00000 0.00000 3.12711 D22 0.00094 -0.00000 -0.00000 -0.00000 -0.00000 0.00094 D23 -3.12785 0.00000 0.00000 0.00000 0.00001 -3.12784 D24 -0.00195 0.00000 0.00002 -0.00001 0.00001 -0.00195 D25 3.13259 -0.00000 0.00000 0.00000 0.00000 3.13259 D26 0.01762 0.00000 0.00001 -0.00001 -0.00000 0.01762 D27 -3.13322 0.00000 0.00001 -0.00000 0.00000 -3.13322 D28 -0.00967 -0.00000 -0.00002 0.00001 -0.00000 -0.00968 D29 3.13913 0.00000 0.00000 -0.00000 -0.00000 3.13913 D30 -0.93739 -0.00000 0.00000 0.00001 0.00001 -0.93738 D31 1.22058 -0.00000 0.00000 0.00001 0.00001 1.22059 D32 -3.01252 -0.00000 0.00000 0.00001 0.00001 -3.01251 D33 -3.00809 0.00000 0.00000 0.00000 0.00001 -3.00809 D34 -0.85012 0.00000 0.00000 0.00000 0.00001 -0.85012 D35 1.19997 0.00000 0.00000 0.00000 0.00001 1.19997 D36 1.16808 0.00000 0.00000 0.00000 0.00001 1.16809 D37 -2.95714 0.00000 0.00000 0.00001 0.00001 -2.95713 D38 -0.90705 0.00000 0.00000 0.00000 0.00001 -0.90704 D39 1.23586 0.00000 -0.00000 -0.00001 -0.00001 1.23585 D40 -0.84525 0.00000 -0.00000 -0.00001 -0.00002 -0.84527 D41 -2.95558 0.00000 -0.00001 -0.00001 -0.00002 -2.95559 D42 -2.99009 -0.00000 -0.00000 -0.00001 -0.00001 -2.99010 D43 1.21198 0.00000 -0.00000 -0.00001 -0.00001 1.21196 D44 -0.89835 -0.00000 -0.00000 -0.00001 -0.00002 -0.89836 D45 -0.88639 -0.00000 -0.00001 -0.00001 -0.00001 -0.88641 D46 -2.96751 -0.00000 -0.00001 -0.00001 -0.00002 -2.96753 D47 1.20535 -0.00000 -0.00001 -0.00001 -0.00002 1.20533 D48 -3.05774 0.00000 -0.00000 -0.00001 -0.00001 -3.05775 D49 0.07230 0.00000 -0.00000 -0.00001 -0.00001 0.07228 D50 1.15497 -0.00000 -0.00001 -0.00001 -0.00001 1.15496 D51 -1.99818 -0.00000 -0.00001 -0.00001 -0.00001 -1.99819 D52 -0.95657 -0.00000 -0.00000 -0.00000 -0.00001 -0.95657 D53 2.17347 -0.00000 -0.00000 -0.00001 -0.00001 2.17346 D54 1.11576 0.00000 0.00000 -0.00000 -0.00000 1.11576 D55 -0.98286 0.00000 0.00000 0.00000 0.00000 -0.98286 D56 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 -0.00000 -0.00000 -0.00000 -0.00000 -1.05378 D58 3.13080 -0.00000 -0.00000 -0.00000 -0.00000 3.13079 D59 1.03863 -0.00000 -0.00000 -0.00000 -0.00000 1.03862 D60 -3.12183 0.00000 -0.00000 -0.00000 -0.00000 -3.12183 D61 1.06274 0.00000 -0.00000 0.00000 0.00000 1.06274 D62 -1.02943 -0.00000 -0.00000 -0.00000 -0.00000 -1.02943 D63 1.87882 0.00000 0.00002 0.00002 0.00004 1.87886 D64 -1.25190 -0.00000 0.00001 0.00002 0.00004 -1.25186 D65 -2.23782 0.00000 0.00002 0.00002 0.00004 -2.23778 D66 0.91464 -0.00000 0.00001 0.00003 0.00004 0.91468 D67 -0.15567 0.00000 0.00002 0.00002 0.00004 -0.15563 D68 2.99679 -0.00000 0.00001 0.00003 0.00004 2.99683 D69 -0.00755 -0.00000 -0.00000 -0.00000 -0.00000 -0.00755 D70 3.12603 0.00000 -0.00000 -0.00000 -0.00000 3.12603 D71 -3.13803 -0.00000 -0.00000 -0.00000 -0.00000 -3.13803 D72 -0.00445 -0.00000 -0.00000 0.00000 -0.00000 -0.00445 D73 -3.12823 0.00000 -0.00000 0.00000 0.00000 -3.12823 D74 0.01991 0.00000 0.00000 0.00000 0.00000 0.01992 D75 0.00249 0.00000 0.00000 -0.00000 0.00000 0.00249 D76 -3.13255 0.00000 0.00000 -0.00000 -0.00000 -3.13255 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13665 D78 -0.00260 0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00291 0.00000 0.00000 -0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 -0.00000 0.00000 0.00000 0.00082 D82 -3.14083 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-0.00000 0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00001 0.00001 -3.13181 D102 0.02228 0.00000 0.00000 0.00001 0.00001 0.02229 D103 0.00778 -0.00000 0.00000 0.00000 0.00001 0.00779 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12130 D105 3.13354 -0.00000 -0.00000 -0.00000 -0.00001 3.13353 D106 -0.00442 -0.00000 -0.00000 -0.00000 -0.00001 -0.00442 D107 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12502 0.00000 -0.00000 -0.00001 -0.00001 3.12501 D112 -0.01036 -0.00000 -0.00000 -0.00000 -0.00001 -0.01037 D113 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D114 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000646 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-9.895866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762346 -1.631711 2.627295 2 9 0 -3.562796 -1.020778 1.750602 3 9 0 -6.953389 -0.906720 -1.481977 4 8 0 -0.769939 0.276606 -1.202680 5 7 0 -2.140074 1.986271 0.764560 6 7 0 1.556654 -1.067915 0.257508 7 7 0 -1.856109 2.696909 -0.348615 8 7 0 -3.727526 3.486334 0.631619 9 7 0 8.614613 0.925796 -1.746703 10 6 0 -1.498095 -0.215796 -0.101178 11 6 0 -0.872866 -1.581982 0.305575 12 6 0 -1.383103 0.793851 1.068979 13 6 0 -2.971806 -0.418701 -0.466371 14 6 0 -0.802227 -2.535849 -0.888231 15 6 0 0.489643 -1.405116 0.914501 16 6 0 -3.934389 -0.804861 0.467176 17 6 0 -3.417735 -0.207022 -1.772069 18 6 0 2.656348 -0.963635 1.077730 19 6 0 -5.274438 -0.975563 0.157864 20 6 0 -4.752190 -0.367067 -2.134475 21 6 0 -3.262293 2.458961 1.325555 22 6 0 2.412397 -1.232709 2.402218 23 6 0 -5.660148 -0.748955 -1.156797 24 6 0 3.943563 -0.572022 0.491260 25 6 0 -2.836918 3.584907 -0.382986 26 6 0 5.139970 -0.644514 1.221721 27 6 0 3.983737 -0.110101 -0.833591 28 6 0 6.343017 -0.258820 0.652384 29 6 0 5.181372 0.276750 -1.414832 30 6 0 6.368656 0.205319 -0.671787 31 6 0 7.606477 0.602225 -1.264182 32 1 0 -1.530531 -2.008507 1.069806 33 1 0 -0.332784 1.064097 1.200424 34 1 0 -1.767345 0.383395 2.001365 35 1 0 -0.134143 -2.134948 -1.651925 36 1 0 -1.794096 -2.674822 -1.326353 37 1 0 -0.424109 -3.510724 -0.569673 38 1 0 -0.986156 1.226118 -1.277110 39 1 0 -2.686445 0.085435 -2.517374 40 1 0 -5.988631 -1.272207 0.917260 41 1 0 -5.088500 -0.200790 -3.152132 42 1 0 -3.688605 2.036146 2.224190 43 1 0 3.095735 -1.208300 3.239751 44 1 0 -2.901089 4.328366 -1.165413 45 1 0 5.137431 -1.016095 2.241393 46 1 0 3.058446 -0.057016 -1.397160 47 1 0 7.264488 -0.319246 1.222432 48 1 0 5.205178 0.635825 -2.438774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455187 0.000000 3 F 8.771790 4.686011 0.000000 4 O 4.545139 4.266748 6.301850 0.000000 5 N 4.998361 3.469692 6.048498 2.944530 0.000000 6 N 2.562164 5.332947 8.687498 3.058255 4.821924 7 N 5.869353 4.597902 6.344519 2.786944 1.350853 8 N 7.094791 4.646861 5.845716 4.734377 2.188120 9 N 9.345094 12.818330 15.677719 9.422697 11.094788 10 C 3.815622 2.887919 5.669587 1.409247 2.451681 11 C 2.840207 3.104638 6.373702 2.395784 3.814303 12 C 3.593696 2.916942 6.358255 2.409139 1.444832 13 C 4.998606 2.372074 4.137949 2.423597 2.826811 14 C 3.952756 4.108482 6.390883 2.830164 4.997111 15 C 1.749107 4.155604 7.835192 2.982816 4.294111 16 C 5.235372 1.353471 3.594987 3.737879 3.331430 17 C 6.233556 3.618350 3.615878 2.751168 3.588515 18 C 2.536675 6.255700 9.944968 4.298595 5.639652 19 C 6.555256 2.338499 2.347913 4.869242 4.354857 20 C 7.394856 4.115316 2.358444 4.140154 4.556946 21 C 5.884373 3.518459 5.730117 4.167310 1.340719 22 C 1.712463 6.014354 10.144515 5.039900 5.811087 23 C 7.506467 3.595239 1.342797 4.996802 4.854276 24 C 3.975642 7.624484 11.079226 5.080031 6.605316 25 C 7.016381 5.127518 6.190948 3.986120 2.087605 26 C 4.702530 8.726938 12.394679 6.453930 7.754293 27 C 4.966930 8.028547 10.985251 4.783640 6.667078 28 C 6.076923 9.995590 13.482199 7.370353 8.775867 29 C 6.285603 9.389571 12.192520 5.955092 7.827885 30 C 6.759388 10.295875 13.392906 7.158665 8.810980 31 C 8.183898 11.682282 14.639468 8.382968 10.051200 32 H 2.797326 2.359914 6.093679 3.311259 4.052526 33 H 3.240779 3.883604 7.410250 2.566351 2.075253 34 H 3.294203 2.293083 6.379116 3.357399 2.058597 35 H 4.400984 4.957240 6.931056 2.534098 5.181467 36 H 4.822324 3.915586 5.456071 3.126519 5.120294 37 H 3.893453 4.629781 7.088345 3.855408 5.911148 38 H 5.144787 4.566690 6.340255 0.976659 2.465315 39 H 6.427314 4.495255 4.501470 2.331943 3.831813 40 H 6.973461 2.577276 2.611643 5.841893 5.045036 41 H 8.347557 5.199707 2.601070 4.762167 5.368140 42 H 5.781577 3.095949 5.749344 4.833014 2.128604 43 H 2.449302 6.825597 11.107230 6.073185 6.614041 44 H 7.957884 6.128161 6.627781 4.578204 3.128795 45 H 4.435005 8.714060 12.651615 6.959148 8.009826 46 H 4.893667 7.394464 10.048185 3.847813 5.989379 47 H 6.780417 10.862836 14.484715 8.413574 9.693856 48 H 7.109538 9.857616 12.293318 6.112201 8.126363 6 7 8 9 10 6 N 0.000000 7 N 5.117445 0.000000 8 N 6.985965 2.255272 0.000000 9 N 7.603060 10.711092 12.827360 0.000000 10 C 3.191592 2.945039 4.383277 10.309115 0.000000 11 C 2.483776 4.438878 5.826080 10.025620 1.556542 12 C 3.573071 2.419698 3.596813 10.387483 1.549800 13 C 4.631678 3.311446 4.126256 11.734225 1.531784 14 C 3.005307 5.365036 6.865421 10.069600 2.546827 15 C 1.297635 4.891280 6.464581 8.861732 2.529266 16 C 5.501338 4.152970 4.299324 12.859778 2.570127 17 C 5.441036 3.591339 4.417529 12.085583 2.544989 18 C 1.375851 5.983002 7.794555 6.859176 4.382749 19 C 6.832443 5.042673 4.746146 14.147377 3.860714 20 C 6.783383 4.578704 4.852825 13.434778 3.840093 21 C 6.066451 2.199277 1.324192 12.363262 3.507462 22 C 2.315002 6.420991 7.943742 7.767894 4.753215 23 C 7.360994 5.195946 4.987096 14.384769 4.326809 24 C 2.449058 6.710254 8.679606 5.391720 5.485392 25 C 6.431366 1.323521 1.353633 11.835039 4.039457 26 C 3.734853 7.910511 9.800236 4.832241 6.782166 27 C 2.828186 6.497562 8.633931 4.832376 5.531554 28 C 4.870301 8.772913 10.744415 3.509854 7.877357 29 C 4.212295 7.517987 9.688027 3.509778 6.825216 30 C 5.063603 8.599955 10.695645 2.592075 7.898653 31 C 6.457961 9.734808 11.847859 1.163556 9.214932 32 H 3.327951 4.925329 5.933976 10.930087 2.141510 33 H 3.000758 2.717742 4.208924 9.421284 2.165698 34 H 4.024464 3.298884 3.917492 11.051120 2.202774 35 H 2.764649 5.292507 7.051651 9.269189 2.819277 36 H 4.039591 5.460340 6.747714 11.021904 2.763237 37 H 3.251917 6.374497 7.830357 10.137386 3.497068 38 H 3.752803 1.944774 4.033228 9.616937 1.929771 39 H 5.199430 3.494677 4.750380 11.358435 2.709413 40 H 7.576829 5.868055 5.276163 15.006087 4.724207 41 H 7.519017 5.167661 5.455630 13.820988 4.711640 42 H 6.404356 3.227069 2.154261 12.975747 3.908569 43 H 3.358906 7.255880 8.683250 7.738029 5.766294 44 H 7.142551 2.102569 2.149730 12.021929 4.873439 45 H 4.093952 8.330915 10.072274 5.636191 7.082254 46 H 2.452594 5.730306 7.919639 5.653237 4.739921 47 H 5.837033 9.733996 11.647140 3.491236 8.862590 48 H 4.846070 7.647131 9.866403 3.491030 7.150069 11 12 13 14 15 11 C 0.000000 12 C 2.547098 0.000000 13 C 2.520848 2.520230 0.000000 14 C 1.529715 3.905764 3.060614 0.000000 15 C 1.502831 2.892490 3.855055 2.489444 0.000000 16 C 3.162745 3.070360 1.395420 3.826734 4.486922 17 C 3.561387 3.634973 1.395890 3.611853 4.890878 18 C 3.665232 4.405224 5.861512 4.277687 2.217242 19 C 4.445604 4.370749 2.449873 4.850719 5.829378 20 C 4.741204 4.791722 2.440288 4.675355 6.152285 21 C 4.804054 2.523841 3.402399 5.991736 5.401581 22 C 3.912909 4.504475 6.154759 4.781113 2.437214 23 C 5.074499 5.062356 2.795163 5.183099 6.522327 24 C 4.924682 5.529263 6.983044 5.318096 3.578092 25 C 5.570310 3.465801 4.006748 6.469845 6.135944 26 C 6.154053 6.681520 8.288641 6.583218 4.722123 27 C 5.201032 5.765404 6.972064 5.365883 4.116016 28 C 7.344386 7.808624 9.383129 7.655905 5.970318 29 C 6.562659 7.037688 8.237570 6.632608 5.501526 30 C 7.522588 7.966581 9.363538 7.680001 6.298619 31 C 8.895738 9.289398 10.657339 8.983048 7.708787 32 H 1.094758 2.806234 2.639052 2.154629 2.114073 33 H 2.845026 1.092466 3.455624 4.188373 2.618234 34 H 2.745632 1.088787 2.860735 4.219384 3.077992 35 H 2.164091 4.188208 3.521843 1.091002 2.740128 36 H 2.169368 4.235355 2.686383 1.093192 3.442244 37 H 2.165062 4.704702 4.007748 1.093085 2.733368 38 H 3.225392 2.418379 2.702875 3.786483 3.728878 39 H 3.746784 3.881041 2.131243 3.616008 4.907855 40 H 5.161509 5.050000 3.426973 5.635191 6.479638 41 H 5.624500 5.704126 3.426542 5.380509 7.007394 42 H 4.969941 2.862367 3.712033 6.238708 5.569140 43 H 4.949628 5.364779 7.153591 5.830672 3.498177 44 H 6.419479 4.448549 4.798782 7.183280 6.978247 45 H 6.339660 6.867884 8.570215 6.883584 4.849114 46 H 4.547531 5.151037 6.112375 4.616104 3.709433 47 H 8.285630 8.720285 10.375147 8.627869 6.868221 48 H 7.027997 7.465572 8.477351 6.967971 6.135647 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620861 6.751911 0.000000 19 C 1.385837 2.786152 7.983963 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441084 4.089854 6.841483 4.148275 4.709356 22 C 6.648995 7.243421 1.373383 8.011908 8.524214 23 C 2.370371 2.387607 8.614134 1.388689 1.387834 24 C 7.881430 7.710033 1.467730 9.232852 9.085847 25 C 4.604051 4.079906 7.280034 5.199223 4.728010 26 C 9.107088 9.076811 2.508177 10.473838 10.449682 27 C 8.054279 7.461363 2.478635 9.351247 8.835992 28 C 10.293569 10.057482 3.777461 11.650045 11.440364 29 C 9.370643 8.620111 3.758613 10.647330 9.980383 30 C 10.414915 9.856678 4.267141 11.732197 11.231220 31 C 11.754534 11.065536 5.695634 13.054869 12.427131 32 H 2.755079 3.857867 4.315296 3.989417 4.831235 33 H 4.123374 4.468600 3.614092 5.446750 5.718473 34 H 2.908912 4.160671 4.715575 4.188671 5.155353 35 H 4.549900 3.809634 4.075516 5.571548 4.968362 36 H 3.360708 2.987458 5.339872 4.147670 3.837853 37 H 4.551793 4.617575 4.323288 5.521055 5.573461 38 H 3.982397 2.865563 4.858820 5.029504 4.178076 39 H 3.355225 1.084342 6.524627 3.870443 2.149110 40 H 2.154274 3.869964 8.651973 1.083860 3.414844 41 H 3.846591 2.167041 8.857558 3.404544 1.084609 42 H 3.349452 4.590780 7.111363 3.981829 5.089657 43 H 7.567865 8.279263 2.219742 8.922555 9.548817 44 H 5.484805 4.604857 7.995129 5.959490 5.139333 45 H 9.246101 9.484374 2.740918 10.618368 10.833931 46 H 7.275628 6.488758 2.666218 8.526358 7.851484 47 H 11.234816 11.094572 4.655226 12.601140 12.476845 48 H 9.698032 8.689622 4.628240 10.916110 10.012371 21 22 23 24 25 21 C 0.000000 22 C 6.854906 0.000000 23 C 4.711953 8.835530 0.000000 24 C 7.861760 2.536285 9.745701 0.000000 25 C 2.089931 7.649973 5.229892 8.001206 0.000000 26 C 8.957699 3.029721 11.059422 1.403644 9.170269 27 C 7.985421 3.768265 9.670425 1.403644 7.770294 28 C 10.005073 4.411367 12.148636 2.425167 10.005870 29 C 9.141512 4.951320 10.892990 2.426061 8.735078 30 C 10.090761 5.212429 12.076341 2.799645 9.810587 31 C 11.326269 6.617246 13.335687 4.228164 10.896669 32 H 4.798195 4.233659 4.857774 5.688929 5.924824 33 H 3.247049 3.775665 6.101185 4.633244 3.890033 34 H 2.645669 4.499190 5.139078 5.983954 4.132650 35 H 6.305133 4.871855 5.718642 4.864532 6.452282 36 H 5.961875 5.803147 4.322508 6.375439 6.415733 37 H 6.876359 4.697580 5.948798 5.370113 7.496965 38 H 3.670772 5.579736 5.075588 5.537380 3.128684 39 H 4.553386 7.206807 3.374950 7.310344 4.101775 40 H 4.639099 8.531350 2.164118 9.965953 5.934265 41 H 5.518966 9.390373 2.146771 9.746296 5.202816 42 H 1.080768 6.923823 4.803628 8.249580 3.149825 43 H 7.585346 1.081207 9.808472 2.945821 8.443662 44 H 3.135294 8.478602 5.778553 8.579490 1.081222 45 H 9.136199 2.738356 11.322843 2.164598 9.573235 46 H 7.327691 4.029256 8.749311 2.148207 7.003390 47 H 10.887708 5.076327 13.148825 3.409846 10.947976 48 H 9.444155 5.892898 11.027983 3.411109 8.809010 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717220 3.717130 2.451724 2.451481 1.428519 32 H 6.810224 6.134658 8.076411 7.513020 8.386378 33 H 5.733310 4.914094 6.827649 6.153487 7.010847 34 H 7.026766 6.430821 8.246827 7.743800 8.565744 35 H 6.188336 4.661181 7.126240 5.841849 6.980252 36 H 7.661339 6.340660 8.715795 7.574745 8.680679 37 H 6.510241 5.573419 7.606728 6.817674 7.743453 38 H 6.875526 5.165466 7.723003 6.241689 7.449948 39 H 8.704391 6.882201 9.575858 7.946996 9.242046 40 H 11.150447 10.191374 12.376052 11.515507 12.546343 41 H 11.133242 9.364259 12.048124 10.426722 11.729598 42 H 9.280874 8.533536 10.410134 9.747535 10.624835 43 H 2.927319 4.311230 4.259204 5.312288 5.292491 44 H 9.751235 8.198228 10.478558 9.044556 10.157331 45 H 1.085270 3.406958 2.133508 3.878320 3.390337 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785108 0.000000 33 H 8.325832 3.300387 0.000000 34 H 9.928757 2.577805 1.778433 0.000000 35 H 8.219468 3.061651 4.290599 4.728205 0.000000 36 H 9.955585 2.501004 4.743370 4.519636 1.775642 37 H 9.049254 2.483691 4.906177 4.855788 1.774291 38 H 8.615263 4.033257 2.567358 3.474023 3.487575 39 H 10.381801 4.311449 4.507718 4.620879 3.491898 40 H 13.896012 4.521069 6.125937 4.662141 6.451362 41 H 12.859690 5.809625 6.569742 6.158723 5.526051 42 H 11.908137 4.727484 3.640674 2.544107 6.712413 43 H 6.626477 5.172169 4.591011 5.264659 5.934583 44 H 11.149118 6.857886 4.780046 5.184271 7.047491 45 H 4.583034 6.842457 5.944247 7.049263 6.648251 46 H 4.597485 5.563537 4.416422 5.918799 3.817765 47 H 2.673820 8.957079 7.722219 9.092549 8.142385 48 H 2.673393 8.041916 6.640498 8.270104 6.066685 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984034 4.822244 0.000000 39 H 3.135895 4.673763 2.393823 0.000000 40 H 4.959361 6.179469 6.006800 4.954225 0.000000 41 H 4.506373 6.275452 4.730856 2.500942 4.303269 42 H 6.195865 7.016436 4.496496 5.224177 4.235964 43 H 6.849120 5.674696 6.556696 8.261467 9.376767 44 H 7.091966 8.242674 3.647381 4.458288 6.725836 45 H 7.970335 6.712376 7.409838 9.223462 11.207505 46 H 5.514081 4.974035 4.244956 5.854822 9.417157 47 H 9.700669 8.515380 8.758367 10.638185 13.290840 48 H 7.822257 7.237146 6.326969 7.911183 11.840816 41 42 43 44 45 41 H 0.000000 42 H 5.989026 0.000000 43 H 10.433261 7.588482 0.000000 44 H 5.407872 4.166997 9.274807 0.000000 45 H 11.589844 9.338917 2.280829 10.236572 0.000000 46 H 8.335066 7.938400 4.777843 7.402793 4.298962 47 H 13.105234 11.248183 4.715771 11.429833 2.459320 48 H 10.352228 10.139206 6.332155 8.998216 4.963607 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865671 0.0627924 0.0601807 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822969665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280427141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals 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-95181.chk" B after Tr= 0.000001 0.000002 -0.000000 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 -0.000001 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 3.77D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 814 243. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001386 -0.000002104 -0.000001494 2 9 0.000000889 -0.000001245 0.000001117 3 9 -0.000000435 0.000000889 0.000002851 4 8 -0.000000389 0.000000940 0.000000824 5 7 0.000000637 -0.000000556 0.000002202 6 7 0.000000219 -0.000000259 -0.000001586 7 7 0.000000458 0.000000738 0.000003012 8 7 0.000000494 -0.000000319 0.000004876 9 7 -0.000000712 0.000001324 -0.000003589 10 6 0.000000005 0.000000060 0.000000421 11 6 0.000000062 -0.000000180 -0.000000596 12 6 0.000000308 -0.000000739 0.000001259 13 6 -0.000000306 0.000000252 0.000001227 14 6 -0.000000352 0.000000555 -0.000001437 15 6 0.000000330 -0.000000287 -0.000000902 16 6 -0.000000069 -0.000000399 0.000001248 17 6 -0.000000943 0.000001107 0.000001452 18 6 0.000000397 -0.000000941 -0.000001977 19 6 0.000000474 -0.000000206 0.000002210 20 6 -0.000000924 0.000001373 0.000002126 21 6 -0.000000034 -0.000000994 0.000003060 22 6 0.000001186 -0.000001280 -0.000001852 23 6 -0.000000951 0.000000674 0.000001955 24 6 0.000000409 -0.000000338 -0.000002150 25 6 -0.000000651 -0.000000649 0.000003218 26 6 0.000000658 -0.000000648 -0.000002719 27 6 -0.000000330 0.000000563 -0.000002335 28 6 0.000000374 -0.000000388 -0.000003086 29 6 -0.000000673 0.000000994 -0.000002246 30 6 -0.000000212 0.000000622 -0.000003111 31 6 -0.000000991 0.000000788 -0.000002954 32 1 0.000000620 -0.000000828 -0.000000647 33 1 0.000000525 -0.000000799 0.000000818 34 1 0.000001054 -0.000001358 0.000001151 35 1 -0.000000744 0.000001072 -0.000001341 36 1 -0.000000539 0.000000877 -0.000000838 37 1 -0.000000236 0.000000405 -0.000002073 38 1 -0.000000597 0.000000755 0.000001301 39 1 -0.000001239 0.000001591 0.000001390 40 1 0.000000393 -0.000000725 0.000002013 41 1 -0.000001534 0.000002021 0.000002306 42 1 0.000001134 -0.000001482 0.000003155 43 1 0.000001558 -0.000002149 -0.000002239 44 1 -0.000000561 0.000000737 0.000004301 45 1 0.000001105 -0.000001361 -0.000003162 46 1 -0.000000653 0.000000944 -0.000001433 47 1 0.000000595 -0.000000716 -0.000003667 48 1 -0.000001190 0.000001671 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000109 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -5.37D-11 DEPred=-9.90D-12 R= 5.42D+00 Trust test= 5.42D+00 RLast= 3.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00169 0.00219 0.00351 0.00368 0.00648 Eigenvalues --- 0.00726 0.01035 0.01254 0.01424 0.01534 Eigenvalues --- 0.01810 0.01879 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02128 0.02161 0.02168 0.02170 Eigenvalues --- 0.02182 0.02197 0.02202 0.02204 0.02223 Eigenvalues --- 0.02238 0.02245 0.02256 0.02267 0.02431 Eigenvalues --- 0.02478 0.02512 0.02790 0.03349 0.04068 Eigenvalues --- 0.04920 0.05180 0.05390 0.05624 0.05642 Eigenvalues --- 0.05683 0.05898 0.06285 0.06714 0.06747 Eigenvalues --- 0.07866 0.08470 0.08550 0.09157 0.12744 Eigenvalues --- 0.14540 0.15241 0.15757 0.15949 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16038 0.16099 0.16193 0.16354 0.17146 Eigenvalues --- 0.17650 0.19399 0.20480 0.21708 0.22146 Eigenvalues --- 0.22590 0.22793 0.23251 0.23957 0.24102 Eigenvalues --- 0.24438 0.24666 0.24962 0.24993 0.25047 Eigenvalues --- 0.25316 0.25595 0.25877 0.26452 0.27498 Eigenvalues --- 0.28122 0.28657 0.30145 0.31844 0.32157 Eigenvalues --- 0.33115 0.33707 0.34266 0.34451 0.34463 Eigenvalues --- 0.34591 0.34646 0.34884 0.35306 0.35348 Eigenvalues --- 0.35353 0.35404 0.35446 0.35508 0.35568 Eigenvalues --- 0.35585 0.35895 0.35946 0.36173 0.36293 Eigenvalues --- 0.37035 0.40880 0.41570 0.42306 0.42357 Eigenvalues --- 0.43071 0.44495 0.44854 0.45439 0.46287 Eigenvalues --- 0.46533 0.46590 0.47276 0.47429 0.47682 Eigenvalues --- 0.49033 0.49605 0.49680 0.50411 0.52103 Eigenvalues --- 0.52643 0.53736 0.55482 0.56259 0.61304 Eigenvalues --- 0.65312 0.66672 1.26151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.64733323D-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: 0.34978 0.65022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 0.00000 2.53359 R10 2.45218 0.00000 -0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 -0.00000 -0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 -0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 -0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 0.00000 2.65250 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61864 R44 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61973 -0.00000 -0.00000 0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 0.00000 2.65203 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 0.00000 -0.00000 2.69951 A1 1.56213 0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 0.00000 -0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 -0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 0.00000 -0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 0.00000 1.95529 A7 1.79115 -0.00000 -0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 -0.00000 0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90095 -0.00000 -0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92270 0.00000 0.00000 -0.00000 0.00000 1.92270 A13 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 0.00000 1.91526 A15 1.94112 0.00000 -0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 0.00000 1.85780 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 0.00000 1.88352 A21 1.91740 -0.00000 -0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 -0.00000 0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 -0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 -0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 0.00000 0.00000 -0.00000 0.00000 1.92349 A31 1.92852 -0.00000 -0.00000 0.00000 -0.00000 1.92852 A32 1.92268 -0.00000 -0.00000 0.00000 -0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 0.00000 1.89840 A34 1.89642 0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 0.00000 0.00000 -0.00000 0.00000 1.89365 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000449 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.047834D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631687 2.627289 2 9 0 -3.562801 -1.020796 1.750588 3 9 0 -6.953375 -0.906724 -1.482010 4 8 0 -0.769935 0.276656 -1.202654 5 7 0 -2.140103 1.986269 0.764606 6 7 0 1.556664 -1.067908 0.257501 7 7 0 -1.856142 2.696930 -0.348556 8 7 0 -3.727594 3.486291 0.631666 9 7 0 8.614641 0.925709 -1.746732 10 6 0 -1.498096 -0.215774 -0.101168 11 6 0 -0.872859 -1.581962 0.305564 12 6 0 -1.383118 0.793855 1.069008 13 6 0 -2.971803 -0.418684 -0.466373 14 6 0 -0.802212 -2.535809 -0.888258 15 6 0 0.489649 -1.405097 0.914493 16 6 0 -3.934389 -0.804865 0.467163 17 6 0 -3.417726 -0.206991 -1.772071 18 6 0 2.656356 -0.963623 1.077726 19 6 0 -5.274434 -0.975575 0.157841 20 6 0 -4.752177 -0.367042 -2.134487 21 6 0 -3.262343 2.458921 1.325593 22 6 0 2.412398 -1.232682 2.402216 23 6 0 -5.660139 -0.748952 -1.156820 24 6 0 3.943575 -0.572026 0.491254 25 6 0 -2.836979 3.584897 -0.382931 26 6 0 5.139967 -0.644417 1.221751 27 6 0 3.983770 -0.110224 -0.833639 28 6 0 6.343018 -0.258745 0.652408 29 6 0 5.181409 0.276606 -1.414886 30 6 0 6.368677 0.205272 -0.671805 31 6 0 7.606502 0.602156 -1.264206 32 1 0 -1.530522 -2.008504 1.069787 33 1 0 -0.332802 1.064113 1.200456 34 1 0 -1.767352 0.383379 2.001387 35 1 0 -0.134130 -2.134893 -1.651944 36 1 0 -1.794080 -2.674782 -1.326382 37 1 0 -0.424088 -3.510687 -0.569714 38 1 0 -0.986163 1.226166 -1.277072 39 1 0 -2.686434 0.085482 -2.517368 40 1 0 -5.988630 -1.272235 0.917228 41 1 0 -5.088483 -0.200755 -3.152144 42 1 0 -3.688652 2.036083 2.224218 43 1 0 3.095733 -1.208276 3.239751 44 1 0 -2.901161 4.328365 -1.165349 45 1 0 5.137412 -1.015897 2.241460 46 1 0 3.058491 -0.057214 -1.397234 47 1 0 7.264475 -0.319093 1.222485 48 1 0 5.205231 0.635588 -2.438859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455188 0.000000 3 F 8.771790 4.686011 0.000000 4 O 4.545122 4.266746 6.301854 0.000000 5 N 4.998341 3.469678 6.048494 2.944529 0.000000 6 N 2.562163 5.332959 8.687500 3.058262 4.821954 7 N 5.869333 4.597889 6.344512 2.786945 1.350853 8 N 7.094772 4.646825 5.845672 4.734368 2.188120 9 N 9.345097 12.818355 15.677724 9.422715 11.094870 10 C 3.815612 2.887918 5.669587 1.409247 2.451679 11 C 2.840208 3.104640 6.373700 2.395783 3.814301 12 C 3.593677 2.916938 6.358257 2.409136 1.444832 13 C 4.998601 2.372074 4.137949 2.423599 2.826806 14 C 3.952766 4.108482 6.390874 2.830167 4.997109 15 C 1.749108 4.155610 7.835191 2.982811 4.294115 16 C 5.235372 1.353471 3.594987 3.737880 3.331420 17 C 6.233550 3.618349 3.615878 2.751172 3.588515 18 C 2.536675 6.255711 9.944970 4.298592 5.639674 19 C 6.555257 2.338499 2.347913 4.869244 4.354849 20 C 7.394852 4.115316 2.358444 4.140159 4.556945 21 C 5.884354 3.518427 5.730089 4.167303 1.340719 22 C 1.712462 6.014359 10.144514 5.039884 5.811082 23 C 7.506466 3.595239 1.342796 4.996805 4.854272 24 C 3.975643 7.624500 11.079230 5.080036 6.605357 25 C 7.016362 5.127488 6.190909 3.986111 2.087604 26 C 4.702530 8.726940 12.394678 6.453918 7.754283 27 C 4.966934 8.028581 10.985261 4.783677 6.667195 28 C 6.076923 9.995597 13.482199 7.370346 8.775876 29 C 6.285607 9.389605 12.192529 5.955127 7.828006 30 C 6.759391 10.295897 13.392911 7.158679 8.811048 31 C 8.183900 11.682306 14.639473 8.382985 10.051276 32 H 2.797330 2.359918 6.093679 3.311259 4.052521 33 H 3.240763 3.883604 7.410250 2.566342 2.075253 34 H 3.294181 2.293086 6.379127 3.357397 2.058598 35 H 4.400992 4.957239 6.931045 2.534103 5.181469 36 H 4.822332 3.915583 5.456059 3.126526 5.120289 37 H 3.893469 4.629781 7.088335 3.855410 5.911145 38 H 5.144769 4.566687 6.340256 0.976658 2.465316 39 H 6.427306 4.495255 4.501469 2.331950 3.831817 40 H 6.973465 2.577277 2.611642 5.841895 5.045027 41 H 8.347552 5.199707 2.601070 4.762172 5.368142 42 H 5.781558 3.095913 5.749318 4.833006 2.128603 43 H 2.449300 6.825601 11.107229 6.073169 6.614033 44 H 7.957865 6.128130 6.627735 4.578194 3.128794 45 H 4.435003 8.714051 12.651612 6.959121 8.009764 46 H 4.893672 7.394510 10.048200 3.847880 5.989554 47 H 6.780416 10.862835 14.484712 8.413558 9.693835 48 H 7.109543 9.857660 12.293332 6.112254 8.126528 6 7 8 9 10 6 N 0.000000 7 N 5.117476 0.000000 8 N 6.985994 2.255273 0.000000 9 N 7.603058 10.711183 12.827476 0.000000 10 C 3.191604 2.945037 4.383263 10.309137 0.000000 11 C 2.483776 4.438878 5.826066 10.025617 1.556542 12 C 3.573097 2.419698 3.596811 10.387539 1.549800 13 C 4.631685 3.311439 4.126225 11.734241 1.531784 14 C 3.005295 5.365036 6.865400 10.069569 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501346 4.152960 4.299284 12.859797 2.570127 17 C 5.441039 3.591337 4.417500 12.085592 2.544991 18 C 1.375851 5.983024 7.794583 6.859176 4.382754 19 C 6.832449 5.042663 4.746101 14.147392 3.860714 20 C 6.783384 4.578700 4.852788 13.434783 3.840093 21 C 6.066479 2.199278 1.324191 12.363360 3.507450 22 C 2.315002 6.420984 7.943743 7.767898 4.753209 23 C 7.360997 5.195939 4.987052 14.384778 4.326810 24 C 2.449058 6.710297 8.679660 5.391720 5.485405 25 C 6.431395 1.323521 1.353634 11.835153 4.039443 26 C 3.734860 7.910500 9.800233 4.832240 6.782162 27 C 2.828178 6.497692 8.634070 4.832376 5.531592 28 C 4.870305 8.772922 10.744437 3.509854 7.877359 29 C 4.212288 7.518122 9.688178 3.509778 6.825253 30 C 5.063602 8.600029 10.695738 2.592075 7.898672 31 C 6.457959 9.734892 11.847966 1.163556 9.214953 32 H 3.327950 4.925326 5.933957 10.930083 2.141511 33 H 3.000793 2.717737 4.208929 9.421349 2.165696 34 H 4.024482 3.298884 3.917493 11.051167 2.202776 35 H 2.764638 5.292510 7.051636 9.269157 2.819278 36 H 4.039581 5.460337 6.747684 11.021874 2.763237 37 H 3.251897 6.374496 7.830336 10.137338 3.497068 38 H 3.752820 1.944776 4.033223 9.616980 1.929770 39 H 5.199432 3.494681 4.750361 11.358441 2.709415 40 H 7.576836 5.868044 5.276116 15.006104 4.724208 41 H 7.519016 5.167660 5.455597 13.820988 4.711641 42 H 6.404380 3.227069 2.154261 12.975840 3.908557 43 H 3.358906 7.255870 8.683251 7.738039 5.766287 44 H 7.142581 2.102568 2.149731 12.022054 4.873425 45 H 4.093966 8.330851 10.072213 5.636189 7.082236 46 H 2.452577 5.730503 7.919837 5.653237 4.739980 47 H 5.837039 9.733973 11.647128 3.491236 8.862583 48 H 4.846060 7.647320 9.866610 3.491030 7.150119 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520847 2.520231 0.000000 14 C 1.529715 3.905765 3.060610 0.000000 15 C 1.502831 2.892494 3.855056 2.489443 0.000000 16 C 3.162746 3.070359 1.395419 3.826730 4.486925 17 C 3.561385 3.634977 1.395890 3.611846 4.890876 18 C 3.665233 4.405241 5.861517 4.277681 2.217242 19 C 4.445604 4.370749 2.449873 4.850713 5.829379 20 C 4.741202 4.791725 2.440288 4.675346 6.152283 21 C 4.804042 2.523840 3.402376 5.991720 5.401581 22 C 3.912909 4.504468 6.154756 4.781117 2.437213 23 C 5.074497 5.062358 2.795164 5.183091 6.522327 24 C 4.924682 5.529294 6.983053 5.318082 3.578093 25 C 5.570298 3.465798 4.006719 6.469828 6.135944 26 C 6.154060 6.681510 8.288639 6.583236 4.722128 27 C 5.201023 5.765493 6.972090 5.365825 4.116011 28 C 7.344391 7.808629 9.383131 7.655912 5.970321 29 C 6.562650 7.037776 8.237595 6.632552 5.501522 30 C 7.522586 7.966629 9.363552 7.679976 6.298619 31 C 8.895735 9.289450 10.657354 8.983019 7.708786 32 H 1.094758 2.806232 2.639054 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618243 34 H 2.745632 1.088787 2.860743 4.219384 3.077993 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007744 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728877 39 H 3.746782 3.881046 2.131244 3.616001 4.907851 40 H 5.161509 5.050001 3.426973 5.635186 6.479642 41 H 5.624496 5.704130 3.426542 5.380499 7.007391 42 H 4.969927 2.862365 3.712012 6.238689 5.569139 43 H 4.949627 5.364770 7.153587 5.830676 3.498176 44 H 6.419467 4.448547 4.798753 7.183262 6.978246 45 H 6.339675 6.867835 8.570204 6.883633 4.849126 46 H 4.547514 5.151170 6.112415 4.616007 3.709423 47 H 8.285637 8.720268 10.375141 8.627892 6.868227 48 H 7.027984 7.465689 8.477387 6.967891 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620869 6.751912 0.000000 19 C 1.385837 2.786152 7.983969 0.000000 20 C 2.762074 1.392020 8.096949 2.428545 0.000000 21 C 3.441053 4.089835 6.841509 4.148242 4.709334 22 C 6.648997 7.243415 1.373384 8.011910 8.524209 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881441 7.710036 1.467730 9.232860 9.085849 25 C 4.604017 4.079877 7.280061 5.199185 4.727976 26 C 9.107089 9.076807 2.508178 10.473839 10.449679 27 C 8.054306 7.461379 2.478636 9.351268 8.836003 28 C 10.293573 10.057480 3.777462 11.650048 11.440361 29 C 9.370670 8.620127 3.758613 10.647351 9.980393 30 C 10.414931 9.856685 4.267142 11.732210 11.231224 31 C 11.754552 11.065544 5.695634 13.054882 12.427135 32 H 2.755082 3.857868 4.315297 3.989419 4.831235 33 H 4.123375 4.468599 3.614116 5.446751 5.718472 34 H 2.908920 4.160680 4.715586 4.188680 5.155364 35 H 4.549896 3.809625 4.075510 5.571541 4.968350 36 H 3.360701 2.987449 5.339867 4.147660 3.837842 37 H 4.551790 4.617568 4.323278 5.521049 5.573452 38 H 3.982396 2.865566 4.858826 5.029503 4.178078 39 H 3.355225 1.084341 6.524625 3.870443 2.149109 40 H 2.154275 3.869964 8.651981 1.083860 3.414843 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349420 4.590764 7.111386 3.981796 5.089637 43 H 7.567866 8.279256 2.219743 8.922556 9.548812 44 H 5.484770 4.604824 7.995156 5.959449 5.139294 45 H 9.246093 9.484364 2.740921 10.618363 10.833924 46 H 7.275667 6.488785 2.666217 8.526387 7.851502 47 H 11.234814 11.094565 4.655227 12.601138 12.476839 48 H 9.698068 8.689646 4.628241 10.916138 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854906 0.000000 23 C 4.711926 8.835529 0.000000 24 C 7.861808 2.536286 9.745706 0.000000 25 C 2.089931 7.649972 5.229854 8.001258 0.000000 26 C 8.957694 3.029717 11.059421 1.403645 9.170265 27 C 7.985546 3.768273 9.670440 1.403644 7.770436 28 C 10.005090 4.411366 12.148637 2.425168 10.005891 29 C 9.141645 4.951327 10.893004 2.426062 8.735232 30 C 10.090841 5.212433 12.076349 2.799646 9.810679 31 C 11.326359 6.617250 13.335696 4.228164 10.896774 32 H 4.798179 4.233661 4.857776 5.688929 5.924808 33 H 3.247054 3.775661 6.101186 4.633284 3.890035 34 H 2.645670 4.499181 5.139089 5.983978 4.132650 35 H 6.305122 4.871858 5.718632 4.864518 6.452270 36 H 5.961851 5.803150 4.322497 6.375427 6.415708 37 H 6.876343 4.697588 5.948790 5.370090 7.496949 38 H 3.670769 5.579723 5.075589 5.537399 3.128678 39 H 4.553376 7.206799 3.374950 7.310346 4.101755 40 H 4.639065 8.531355 2.164118 9.965964 5.934227 41 H 5.518948 9.390367 2.146771 9.746295 5.202785 42 H 1.080768 6.923823 4.803602 8.249624 3.149825 43 H 7.585345 1.081207 9.808471 2.945825 8.443661 44 H 3.135294 8.478601 5.778510 8.579544 1.081222 45 H 9.136140 2.738347 11.322839 2.164599 9.573174 46 H 7.327869 4.029265 8.749332 2.148206 7.003596 47 H 10.887695 5.076324 13.148822 3.409846 10.947962 48 H 9.444334 5.892908 11.028002 3.411110 8.809223 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076416 7.513012 8.386376 33 H 5.733299 4.914204 6.827655 6.153593 7.010905 34 H 7.026752 6.430896 8.246827 7.743875 8.565784 35 H 6.188355 4.661117 7.126248 5.841787 6.980225 36 H 7.661355 6.340608 8.715802 7.574693 8.680656 37 H 6.510266 5.573332 7.606736 6.817588 7.743413 38 H 6.875511 5.165540 7.723000 6.241763 7.449983 39 H 8.704385 6.882214 9.575854 7.947009 9.242051 40 H 11.150450 10.191397 12.376058 11.515530 12.546358 41 H 11.133237 9.364264 12.048119 10.426726 11.729597 42 H 9.280869 8.533650 10.410150 9.747658 10.624909 43 H 2.927312 4.311245 4.259203 5.312303 5.292500 44 H 9.751232 8.198376 10.478580 9.044720 10.157430 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325893 3.300391 0.000000 34 H 9.928801 2.577803 1.778433 0.000000 35 H 8.219438 3.061651 4.290605 4.728207 0.000000 36 H 9.955557 2.501003 4.743371 4.519636 1.775642 37 H 9.049208 2.483690 4.906182 4.855787 1.774291 38 H 8.615302 4.033257 2.567349 3.474024 3.487579 39 H 10.381806 4.311449 4.507717 4.620888 3.491888 40 H 13.896028 4.521072 6.125939 4.662150 6.451356 41 H 12.859689 5.809624 6.569742 6.158734 5.526038 42 H 11.908222 4.727464 3.640680 2.544107 6.712399 43 H 6.626487 5.172170 4.591005 5.264647 5.934586 44 H 11.149232 6.857870 4.780046 5.184270 7.047477 45 H 4.583033 6.842473 5.944188 7.049211 6.648301 46 H 4.597485 5.563521 4.416586 5.918911 3.817650 47 H 2.673820 8.957087 7.722199 9.092528 8.142409 48 H 2.673393 8.041902 6.640637 8.270206 6.066595 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822246 0.000000 39 H 3.135889 4.673756 2.393829 0.000000 40 H 4.959352 6.179465 6.006799 4.954225 0.000000 41 H 4.506362 6.275441 4.730859 2.500941 4.303269 42 H 6.195838 7.016416 4.496493 5.224167 4.235928 43 H 6.849123 5.674704 6.556681 8.261458 9.376772 44 H 7.091941 8.242658 3.647374 4.458264 6.725795 45 H 7.970381 6.712449 7.409796 9.223451 11.207502 46 H 5.513994 4.973894 4.245083 5.854847 9.417187 47 H 9.700692 8.515413 8.758347 10.638176 13.290841 48 H 7.822180 7.237025 6.327076 7.911205 11.840846 41 42 43 44 45 41 H 0.000000 42 H 5.989009 0.000000 43 H 10.433255 7.588482 0.000000 44 H 5.407833 4.166997 9.274806 0.000000 45 H 11.589838 9.338860 2.280800 10.236510 0.000000 46 H 8.335076 7.938561 4.777861 7.403008 4.298962 47 H 13.105226 11.248170 4.715763 11.429819 2.459318 48 H 10.352236 10.139371 6.332174 8.998445 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822865972 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280322325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1466 488. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001123 -0.000001330 -0.000001471 2 9 0.000000768 -0.000001220 0.000001049 3 9 -0.000000750 0.000000870 0.000002756 4 8 -0.000000648 0.000000484 0.000000433 5 7 0.000000449 -0.000000351 0.000002855 6 7 0.000000133 0.000000016 -0.000001337 7 7 -0.000000605 -0.000000260 0.000002259 8 7 -0.000000044 -0.000000896 0.000003732 9 7 -0.000000903 0.000001266 -0.000003483 10 6 0.000000030 -0.000000117 0.000000824 11 6 0.000000153 -0.000000195 -0.000000731 12 6 0.000000616 -0.000000689 0.000001220 13 6 -0.000000121 0.000000305 0.000000873 14 6 -0.000000402 0.000000475 -0.000001333 15 6 0.000000581 -0.000000995 -0.000001048 16 6 0.000000197 -0.000000437 0.000001546 17 6 -0.000000774 0.000001152 0.000001599 18 6 0.000000320 -0.000000519 -0.000001928 19 6 0.000000162 -0.000000189 0.000001979 20 6 -0.000001069 0.000001319 0.000002080 21 6 0.000000786 -0.000000952 0.000003134 22 6 0.000001330 -0.000001978 -0.000001917 23 6 -0.000000421 0.000000715 0.000002171 24 6 0.000000350 -0.000000258 -0.000002223 25 6 0.000000093 0.000000963 0.000004447 26 6 0.000000725 -0.000000723 -0.000002866 27 6 -0.000000409 0.000000647 -0.000002164 28 6 0.000000211 -0.000000423 -0.000003090 29 6 -0.000000646 0.000000964 -0.000002182 30 6 -0.000000293 0.000000577 -0.000003015 31 6 -0.000000593 0.000000944 -0.000003205 32 1 0.000000635 -0.000000766 -0.000000585 33 1 0.000000567 -0.000000836 0.000000922 34 1 0.000000919 -0.000001378 0.000001095 35 1 -0.000000742 0.000001111 -0.000001329 36 1 -0.000000575 0.000000844 -0.000000887 37 1 -0.000000219 0.000000383 -0.000002129 38 1 -0.000000700 0.000000935 0.000001308 39 1 -0.000001130 0.000001652 0.000001410 40 1 0.000000473 -0.000000723 0.000002070 41 1 -0.000001516 0.000002021 0.000002324 42 1 0.000001044 -0.000001451 0.000003149 43 1 0.000001638 -0.000002167 -0.000002289 44 1 -0.000000621 0.000000701 0.000004294 45 1 0.000001090 -0.000001441 -0.000003115 46 1 -0.000000638 0.000000971 -0.000001459 47 1 0.000000622 -0.000000727 -0.000003662 48 1 -0.000001194 0.000001707 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004447 RMS 0.000001504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000085 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -8.09D-11 DEPred=-1.05D-10 R= 7.72D-01 Trust test= 7.72D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00254 0.00330 0.00360 0.00626 Eigenvalues --- 0.00728 0.01033 0.01255 0.01423 0.01536 Eigenvalues --- 0.01811 0.01893 0.01919 0.02044 0.02059 Eigenvalues --- 0.02122 0.02129 0.02157 0.02165 0.02168 Eigenvalues --- 0.02181 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02241 0.02245 0.02256 0.02268 0.02430 Eigenvalues --- 0.02473 0.02511 0.02793 0.03449 0.04068 Eigenvalues --- 0.04924 0.05161 0.05373 0.05604 0.05634 Eigenvalues --- 0.05682 0.05884 0.06267 0.06708 0.06767 Eigenvalues --- 0.07856 0.08504 0.08524 0.09148 0.12741 Eigenvalues --- 0.13872 0.15386 0.15725 0.15955 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16048 0.16095 0.16239 0.16352 0.17178 Eigenvalues --- 0.17590 0.19432 0.20500 0.21684 0.22148 Eigenvalues --- 0.22553 0.22791 0.23057 0.23830 0.24104 Eigenvalues --- 0.24434 0.24648 0.24971 0.24997 0.25039 Eigenvalues --- 0.25308 0.25722 0.25846 0.26430 0.27473 Eigenvalues --- 0.28061 0.28702 0.30211 0.31627 0.32107 Eigenvalues --- 0.33189 0.33565 0.34284 0.34424 0.34452 Eigenvalues --- 0.34510 0.34650 0.34900 0.35189 0.35346 Eigenvalues --- 0.35353 0.35413 0.35450 0.35503 0.35541 Eigenvalues --- 0.35585 0.35890 0.35947 0.36158 0.36293 Eigenvalues --- 0.36931 0.40590 0.41569 0.42299 0.42332 Eigenvalues --- 0.43070 0.44198 0.44828 0.45431 0.46294 Eigenvalues --- 0.46451 0.46564 0.47060 0.47424 0.47636 Eigenvalues --- 0.48989 0.49566 0.49671 0.49742 0.52077 Eigenvalues --- 0.52856 0.53798 0.55837 0.56279 0.61204 Eigenvalues --- 0.65111 0.66977 1.26022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.32118784D-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= 1.58736447D-03 Quartic linear search produced a step of -0.11091. Iteration 1 RMS(Cart)= 0.00001593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 0.00000 0.00000 2.53359 R10 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 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0.00000 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.344269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631671 2.627292 2 9 0 -3.562807 -1.020795 1.750585 3 9 0 -6.953369 -0.906726 -1.482025 4 8 0 -0.769935 0.276665 -1.202647 5 7 0 -2.140114 1.986269 0.764619 6 7 0 1.556667 -1.067902 0.257501 7 7 0 -1.856156 2.696937 -0.348540 8 7 0 -3.727618 3.486278 0.631677 9 7 0 8.614649 0.925682 -1.746744 10 6 0 -1.498096 -0.215768 -0.101163 11 6 0 -0.872856 -1.581956 0.305565 12 6 0 -1.383124 0.793857 1.069016 13 6 0 -2.971802 -0.418681 -0.466373 14 6 0 -0.802207 -2.535800 -0.888260 15 6 0 0.489652 -1.405090 0.914494 16 6 0 -3.934390 -0.804865 0.467159 17 6 0 -3.417720 -0.206987 -1.772073 18 6 0 2.656359 -0.963617 1.077726 19 6 0 -5.274434 -0.975576 0.157831 20 6 0 -4.752170 -0.367040 -2.134494 21 6 0 -3.262362 2.458909 1.325601 22 6 0 2.412401 -1.232676 2.402216 23 6 0 -5.660134 -0.748952 -1.156830 24 6 0 3.943579 -0.572026 0.491252 25 6 0 -2.836996 3.584901 -0.382911 26 6 0 5.139968 -0.644399 1.221755 27 6 0 3.983778 -0.110247 -0.833649 28 6 0 6.343020 -0.258734 0.652410 29 6 0 5.181418 0.276575 -1.414898 30 6 0 6.368683 0.205259 -0.671812 31 6 0 7.606509 0.602135 -1.264215 32 1 0 -1.530518 -2.008502 1.069787 33 1 0 -0.332809 1.064119 1.200465 34 1 0 -1.767357 0.383377 2.001394 35 1 0 -0.134126 -2.134880 -1.651945 36 1 0 -1.794074 -2.674774 -1.326384 37 1 0 -0.424080 -3.510678 -0.569719 38 1 0 -0.986168 1.226174 -1.277065 39 1 0 -2.686426 0.085488 -2.517366 40 1 0 -5.988632 -1.272238 0.917216 41 1 0 -5.088472 -0.200752 -3.152151 42 1 0 -3.688672 2.036063 2.224222 43 1 0 3.095737 -1.208272 3.239751 44 1 0 -2.901179 4.328373 -1.165326 45 1 0 5.137411 -1.015859 2.241471 46 1 0 3.058501 -0.057251 -1.397248 47 1 0 7.264476 -0.319068 1.222491 48 1 0 5.205242 0.635539 -2.438878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455195 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545116 4.266746 6.301851 0.000000 5 N 4.998333 3.469672 6.048492 2.944532 0.000000 6 N 2.562163 5.332967 8.687499 3.058263 4.821962 7 N 5.869326 4.597883 6.344507 2.786950 1.350853 8 N 7.094765 4.646809 5.845656 4.734369 2.188120 9 N 9.345098 12.818367 15.677723 9.422722 11.094896 10 C 3.815607 2.887919 5.669586 1.409247 2.451680 11 C 2.840208 3.104645 6.373701 2.395782 3.814303 12 C 3.593670 2.916937 6.358257 2.409137 1.444832 13 C 4.998599 2.372074 4.137948 2.423597 2.826805 14 C 3.952770 4.108486 6.390872 2.830167 4.997110 15 C 1.749108 4.155617 7.835192 2.982809 4.294118 16 C 5.235374 1.353471 3.594987 3.737879 3.331416 17 C 6.233547 3.618349 3.615878 2.751169 3.588517 18 C 2.536675 6.255720 9.944971 4.298592 5.639683 19 C 6.555261 2.338499 2.347913 4.869242 4.354845 20 C 7.394851 4.115316 2.358444 4.140155 4.556945 21 C 5.884347 3.518412 5.730079 4.167303 1.340719 22 C 1.712462 6.014369 10.144518 5.039883 5.811087 23 C 7.506468 3.595239 1.342796 4.996803 4.854270 24 C 3.975643 7.624510 11.079230 5.080039 6.605371 25 C 7.016354 5.127480 6.190904 3.986117 2.087604 26 C 4.702530 8.726949 12.394679 6.453917 7.754288 27 C 4.966935 8.028593 10.985261 4.783686 6.667225 28 C 6.076924 9.995606 13.482199 7.370347 8.775887 29 C 6.285608 9.389618 12.192529 5.955137 7.828038 30 C 6.759392 10.295908 13.392910 7.158684 8.811071 31 C 8.183901 11.682318 14.639472 8.382991 10.051301 32 H 2.797332 2.359926 6.093683 3.311259 4.052522 33 H 3.240754 3.883605 7.410250 2.566342 2.075253 34 H 3.294173 2.293087 6.379130 3.357397 2.058597 35 H 4.400995 4.957243 6.931040 2.534102 5.181471 36 H 4.822336 3.915585 5.456056 3.126527 5.120289 37 H 3.893477 4.629788 7.088335 3.855409 5.911146 38 H 5.144763 4.566685 6.340249 0.976658 2.465321 39 H 6.427300 4.495255 4.501469 2.331946 3.831820 40 H 6.973472 2.577277 2.611642 5.841894 5.045022 41 H 8.347550 5.199707 2.601070 4.762169 5.368143 42 H 5.781550 3.095893 5.749306 4.833005 2.128603 43 H 2.449300 6.825612 11.107234 6.073168 6.614039 44 H 7.957858 6.128123 6.627729 4.578201 3.128794 45 H 4.435003 8.714057 12.651613 6.959117 8.009760 46 H 4.893672 7.394524 10.048201 3.847894 5.989594 47 H 6.780416 10.862843 14.484712 8.413558 9.693840 48 H 7.109544 9.857674 12.293331 6.112267 8.126569 6 7 8 9 10 6 N 0.000000 7 N 5.117486 0.000000 8 N 6.986003 2.255273 0.000000 9 N 7.603058 10.711212 12.827513 0.000000 10 C 3.191606 2.945039 4.383261 10.309144 0.000000 11 C 2.483776 4.438881 5.826064 10.025616 1.556542 12 C 3.573104 2.419698 3.596811 10.387557 1.549801 13 C 4.631686 3.311439 4.126219 11.734245 1.531784 14 C 3.005292 5.365039 6.865396 10.069560 2.546827 15 C 1.297635 4.891288 6.464583 8.861731 2.529266 16 C 5.501350 4.152956 4.299271 12.859803 2.570127 17 C 5.441036 3.591338 4.417495 12.085590 2.544990 18 C 1.375851 5.983033 7.794594 6.859177 4.382756 19 C 6.832452 5.042657 4.746084 14.147396 3.860714 20 C 6.783382 4.578699 4.852780 13.434780 3.840093 21 C 6.066487 2.199278 1.324191 12.363392 3.507447 22 C 2.315002 6.420989 7.943751 7.767899 4.753209 23 C 7.360997 5.195935 4.987039 14.384778 4.326809 24 C 2.449058 6.710313 8.679679 5.391720 5.485409 25 C 6.431405 1.323521 1.353634 11.835187 4.039446 26 C 3.734861 7.910506 9.800243 4.832240 6.782163 27 C 2.828176 6.497726 8.634107 4.832376 5.531601 28 C 4.870306 8.772934 10.744454 3.509854 7.877361 29 C 4.212287 7.518159 9.688219 3.509777 6.825262 30 C 5.063602 8.600055 10.695769 2.592075 7.898678 31 C 6.457959 9.734920 11.848000 1.163556 9.214960 32 H 3.327949 4.925328 5.933953 10.930082 2.141511 33 H 3.000802 2.717738 4.208931 9.421370 2.165697 34 H 4.024488 3.298884 3.917492 11.051184 2.202776 35 H 2.764635 5.292515 7.051634 9.269147 2.819278 36 H 4.039579 5.460341 6.747679 11.021865 2.763237 37 H 3.251892 6.374500 7.830333 10.137322 3.497068 38 H 3.752824 1.944783 4.033226 9.616995 1.929770 39 H 5.199427 3.494685 4.750361 11.358436 2.709413 40 H 7.576841 5.868037 5.276097 15.006111 4.724208 41 H 7.519012 5.167659 5.455591 13.820982 4.711640 42 H 6.404387 3.227069 2.154261 12.975871 3.908553 43 H 3.358907 7.255876 8.683261 7.738041 5.766288 44 H 7.142591 2.102568 2.149731 12.022090 4.873428 45 H 4.093968 8.330846 10.072211 5.636189 7.082234 46 H 2.452574 5.730548 7.919882 5.653237 4.739993 47 H 5.837040 9.733979 11.647139 3.491236 8.862584 48 H 4.846058 7.647367 9.866662 3.491030 7.150132 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520232 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892496 3.855056 2.489443 0.000000 16 C 3.162748 3.070359 1.395420 3.826731 4.486928 17 C 3.561384 3.634977 1.395890 3.611842 4.890874 18 C 3.665233 4.405248 5.861518 4.277679 2.217242 19 C 4.445606 4.370749 2.449873 4.850713 5.829383 20 C 4.741201 4.791725 2.440288 4.675342 6.152282 21 C 4.804040 2.523840 3.402370 5.991716 5.401583 22 C 3.912909 4.504472 6.154757 4.781116 2.437214 23 C 5.074498 5.062358 2.795164 5.183089 6.522329 24 C 4.924682 5.529305 6.983055 5.318078 3.578093 25 C 5.570301 3.465799 4.006720 6.469832 6.135948 26 C 6.154061 6.681514 8.288639 6.583237 4.722129 27 C 5.201022 5.765515 6.972095 5.365812 4.116011 28 C 7.344391 7.808636 9.383132 7.655910 5.970322 29 C 6.562649 7.037799 8.237601 6.632539 5.501522 30 C 7.522585 7.966645 9.363555 7.679969 6.298619 31 C 8.895734 9.289468 10.657358 8.983011 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845033 1.092465 3.455623 4.188380 2.618247 34 H 2.745633 1.088787 2.860744 4.219385 3.077995 35 H 2.164092 4.188213 3.521835 1.091002 2.740128 36 H 2.169367 4.235354 2.686377 1.093191 3.442243 37 H 2.165061 4.704704 4.007744 1.093085 2.733367 38 H 3.225392 2.418381 2.702871 3.786484 3.728877 39 H 3.746779 3.881046 2.131243 3.615995 4.907847 40 H 5.161512 5.050000 3.426973 5.635188 6.479647 41 H 5.624495 5.704130 3.426542 5.380494 7.007389 42 H 4.969922 2.862364 3.712004 6.238682 5.569139 43 H 4.949628 5.364775 7.153589 5.830675 3.498176 44 H 6.419470 4.448547 4.798754 7.183267 6.978250 45 H 6.339677 6.867831 8.570203 6.883640 4.849128 46 H 4.547512 5.151200 6.112422 4.615988 3.709422 47 H 8.285638 8.720271 10.375142 8.627893 6.868228 48 H 7.027982 7.465718 8.477394 6.967873 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620874 6.751909 0.000000 19 C 1.385836 2.786152 7.983973 0.000000 20 C 2.762074 1.392021 8.096947 2.428545 0.000000 21 C 3.441041 4.089831 6.841519 4.148229 4.709328 22 C 6.649003 7.243414 1.373384 8.011916 8.524209 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881447 7.710034 1.467730 9.232865 9.085847 25 C 4.604013 4.079881 7.280070 5.199178 4.727977 26 C 9.107093 9.076804 2.508179 10.473843 10.449676 27 C 8.054314 7.461379 2.478636 9.351273 8.836001 28 C 10.293578 10.057477 3.777463 11.650052 11.440358 29 C 9.370678 8.620127 3.758614 10.647356 9.980392 30 C 10.414938 9.856684 4.267143 11.732214 11.231221 31 C 11.754559 11.065542 5.695635 13.054887 12.427132 32 H 2.755087 3.857869 4.315297 3.989424 4.831237 33 H 4.123375 4.468598 3.614126 5.446751 5.718472 34 H 2.908922 4.160682 4.715593 4.188683 5.155366 35 H 4.549896 3.809618 4.075508 5.571539 4.968344 36 H 3.360701 2.987447 5.339865 4.147659 3.837839 37 H 4.551793 4.617565 4.323274 5.521051 5.573449 38 H 3.982392 2.865560 4.858830 5.029498 4.178072 39 H 3.355225 1.084342 6.524619 3.870443 2.149109 40 H 2.154275 3.869964 8.651987 1.083860 3.414843 41 H 3.846591 2.167041 8.857552 3.404544 1.084609 42 H 3.349405 4.590758 7.111396 3.981781 5.089630 43 H 7.567873 8.279256 2.219744 8.922563 9.548813 44 H 5.484766 4.604829 7.995165 5.959442 5.139295 45 H 9.246096 9.484360 2.740922 10.618366 10.833921 46 H 7.275676 6.488787 2.666217 8.526394 7.851501 47 H 11.234818 11.094561 4.655227 12.601141 12.476835 48 H 9.698077 8.689647 4.628241 10.916144 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711916 8.835532 0.000000 24 C 7.861825 2.536286 9.745707 0.000000 25 C 2.089931 7.649977 5.229851 8.001275 0.000000 26 C 8.957703 3.029716 11.059422 1.403645 9.170272 27 C 7.985578 3.768275 9.670441 1.403645 7.770472 28 C 10.005105 4.411366 12.148637 2.425168 10.005904 29 C 9.141681 4.951329 10.893005 2.426062 8.735272 30 C 10.090868 5.212434 12.076349 2.799646 9.810707 31 C 11.326390 6.617250 13.335696 4.228164 10.896806 32 H 4.798175 4.233661 4.857780 5.688929 5.924810 33 H 3.247056 3.775666 6.101185 4.633298 3.890035 34 H 2.645669 4.499185 5.139092 5.983988 4.132650 35 H 6.305120 4.871858 5.718628 4.864513 6.452274 36 H 5.961845 5.803150 4.322495 6.375423 6.415712 37 H 6.876339 4.697586 5.948789 5.370082 7.496952 38 H 3.670771 5.579725 5.075583 5.537407 3.128684 39 H 4.553375 7.206795 3.374950 7.310341 4.101762 40 H 4.639050 8.531363 2.164118 9.965971 5.934218 41 H 5.518944 9.390365 2.146771 9.746291 5.202787 42 H 1.080768 6.923831 4.803591 8.249641 3.149825 43 H 7.585355 1.081207 9.808475 2.945826 8.443667 44 H 3.135293 8.478606 5.778506 8.579561 1.081222 45 H 9.136138 2.738344 11.322839 2.164599 9.573168 46 H 7.327910 4.029267 8.749334 2.148206 7.003643 47 H 10.887704 5.076323 13.148822 3.409846 10.947969 48 H 9.444379 5.892910 11.028004 3.411110 8.809275 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733304 4.914232 6.827664 6.153621 7.010924 34 H 7.026756 6.430916 8.246834 7.743896 8.565798 35 H 6.188356 4.661103 7.126247 5.841773 6.980218 36 H 7.661357 6.340597 8.715801 7.574681 8.680649 37 H 6.510266 5.573311 7.606733 6.817567 7.743400 38 H 6.875514 5.165559 7.723006 6.241783 7.449996 39 H 8.704379 6.882212 9.575848 7.947007 9.242046 40 H 11.150456 10.191404 12.376064 11.515537 12.546364 41 H 11.133232 9.364259 12.048114 10.426721 11.729592 42 H 9.280878 8.533681 10.410165 9.747691 10.624935 43 H 2.927310 4.311248 4.259202 5.312306 5.292502 44 H 9.751239 8.198414 10.478594 9.044762 10.157459 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325914 3.300392 0.000000 34 H 9.928817 2.577803 1.778433 0.000000 35 H 8.219429 3.061651 4.290608 4.728207 0.000000 36 H 9.955549 2.501003 4.743373 4.519636 1.775642 37 H 9.049194 2.483690 4.906185 4.855788 1.774291 38 H 8.615317 4.033257 2.567352 3.474025 3.487577 39 H 10.381802 4.311448 4.507716 4.620889 3.491880 40 H 13.896035 4.521078 6.125939 4.662153 6.451355 41 H 12.859683 5.809626 6.569741 6.158736 5.526030 42 H 11.908251 4.727457 3.640682 2.544106 6.712394 43 H 6.626489 5.172170 4.591011 5.264652 5.934586 44 H 11.149266 6.857873 4.780046 5.184270 7.047483 45 H 4.583032 6.842475 5.944183 7.049207 6.648308 46 H 4.597485 5.563518 4.416624 5.918937 3.817627 47 H 2.673819 8.957088 7.722204 9.092531 8.142411 48 H 2.673393 8.041900 6.640671 8.270232 6.066575 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984036 4.822245 0.000000 39 H 3.135886 4.673751 2.393823 0.000000 40 H 4.959351 6.179468 6.006794 4.954225 0.000000 41 H 4.506359 6.275437 4.730852 2.500942 4.303269 42 H 6.195828 7.016409 4.496494 5.224165 4.235910 43 H 6.849122 5.674702 6.556684 8.261454 9.376781 44 H 7.091945 8.242662 3.647381 4.458273 6.725785 45 H 7.970388 6.712458 7.409793 9.223444 11.207508 46 H 5.513976 4.973865 4.245111 5.854846 9.417194 47 H 9.700693 8.515414 8.758349 10.638169 13.290847 48 H 7.822164 7.236998 6.327102 7.911204 11.840853 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433254 7.588492 0.000000 44 H 5.407836 4.166997 9.274812 0.000000 45 H 11.589834 9.338858 2.280794 10.236504 0.000000 46 H 8.335072 7.938598 4.777865 7.403057 4.298962 47 H 13.105220 11.248180 4.715761 11.429826 2.459317 48 H 10.352231 10.139412 6.332178 8.998501 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820109454 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277565667 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000001 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1336 232. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 3 cycles NFock= 3 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 0.000001293 -0.000001997 -0.000001561 2 9 0.000000873 -0.000001255 0.000001000 3 9 -0.000000794 0.000000849 0.000002738 4 8 -0.000000438 0.000000947 0.000000440 5 7 0.000000263 -0.000000751 0.000002199 6 7 0.000000212 -0.000000224 -0.000001361 7 7 0.000000081 0.000000474 0.000002931 8 7 0.000000497 -0.000000131 0.000004210 9 7 -0.000000884 0.000001268 -0.000003478 10 6 -0.000000151 -0.000000068 0.000000812 11 6 0.000000195 -0.000000017 -0.000000686 12 6 0.000000580 -0.000000762 0.000001171 13 6 -0.000000232 0.000000297 0.000001094 14 6 -0.000000385 0.000000502 -0.000001262 15 6 0.000000450 -0.000000483 -0.000000995 16 6 0.000000269 -0.000000422 0.000001581 17 6 -0.000000895 0.000001110 0.000001454 18 6 0.000000570 -0.000000821 -0.000001919 19 6 -0.000000027 -0.000000202 0.000001812 20 6 -0.000001124 0.000001309 0.000002102 21 6 0.000000708 -0.000001086 0.000003264 22 6 0.000001151 -0.000001400 -0.000001929 23 6 -0.000000299 0.000000749 0.000002255 24 6 0.000000241 -0.000000312 -0.000002286 25 6 -0.000000608 -0.000000222 0.000003573 26 6 0.000000656 -0.000000736 -0.000002920 27 6 -0.000000417 0.000000622 -0.000001955 28 6 0.000000237 -0.000000393 -0.000003154 29 6 -0.000000662 0.000000985 -0.000002210 30 6 -0.000000291 0.000000556 -0.000002940 31 6 -0.000000574 0.000000959 -0.000003247 32 1 0.000000516 -0.000000754 -0.000000533 33 1 0.000000533 -0.000000787 0.000000893 34 1 0.000000928 -0.000001435 0.000001117 35 1 -0.000000748 0.000001106 -0.000001324 36 1 -0.000000594 0.000000840 -0.000000902 37 1 -0.000000211 0.000000363 -0.000002128 38 1 -0.000000568 0.000000811 0.000001367 39 1 -0.000001200 0.000001609 0.000001403 40 1 0.000000497 -0.000000718 0.000002084 41 1 -0.000001499 0.000002021 0.000002349 42 1 0.000000971 -0.000001540 0.000003213 43 1 0.000001607 -0.000002084 -0.000002285 44 1 -0.000000614 0.000000727 0.000004335 45 1 0.000001100 -0.000001455 -0.000003093 46 1 -0.000000641 0.000000974 -0.000001496 47 1 0.000000613 -0.000000733 -0.000003663 48 1 -0.000001187 0.000001711 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004335 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000054 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 7.55D-11 DEPred=-1.34D-11 R=-5.62D+00 Trust test=-5.62D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00269 0.00334 0.00372 0.00642 Eigenvalues --- 0.00721 0.01027 0.01235 0.01424 0.01535 Eigenvalues --- 0.01813 0.01888 0.01920 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02168 Eigenvalues --- 0.02181 0.02197 0.02202 0.02204 0.02222 Eigenvalues --- 0.02240 0.02245 0.02256 0.02268 0.02429 Eigenvalues --- 0.02474 0.02512 0.02800 0.03449 0.04059 Eigenvalues --- 0.04921 0.05090 0.05388 0.05613 0.05642 Eigenvalues --- 0.05682 0.05907 0.06310 0.06706 0.06779 Eigenvalues --- 0.07845 0.08509 0.08539 0.09153 0.12760 Eigenvalues --- 0.14293 0.15346 0.15723 0.15950 0.15993 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16053 0.16098 0.16240 0.16346 0.17173 Eigenvalues --- 0.17578 0.19300 0.20511 0.21635 0.22114 Eigenvalues --- 0.22533 0.22784 0.23157 0.23876 0.24078 Eigenvalues --- 0.24419 0.24625 0.24972 0.24998 0.25034 Eigenvalues --- 0.25304 0.25710 0.25869 0.26449 0.27496 Eigenvalues --- 0.28062 0.28640 0.30182 0.31793 0.32130 Eigenvalues --- 0.33179 0.33658 0.34272 0.34451 0.34460 Eigenvalues --- 0.34587 0.34652 0.34897 0.35250 0.35347 Eigenvalues --- 0.35353 0.35404 0.35447 0.35509 0.35554 Eigenvalues --- 0.35587 0.35893 0.35953 0.36202 0.36304 Eigenvalues --- 0.37104 0.40812 0.41580 0.42321 0.42389 Eigenvalues --- 0.43100 0.44438 0.44797 0.45388 0.46300 Eigenvalues --- 0.46533 0.46654 0.47191 0.47427 0.47675 Eigenvalues --- 0.49010 0.49618 0.49715 0.50327 0.52096 Eigenvalues --- 0.52771 0.53716 0.55541 0.56266 0.61451 Eigenvalues --- 0.65035 0.66848 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.07178277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53852677D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 -0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 -0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 -0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 -0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 -0.00000 0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 -0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A44 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A45 2.00216 -0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07486 A47 2.20608 0.00000 0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A51 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 -0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A55 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A56 2.21514 -0.00000 0.00000 -0.00000 -0.00000 2.21514 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00512 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D3 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.12628 -0.00000 0.00000 -0.00000 -0.00000 3.12627 D5 -2.85343 0.00000 0.00000 0.00000 0.00000 -2.85343 D6 -0.76882 0.00000 0.00000 0.00000 0.00000 -0.76882 D7 1.34083 0.00000 0.00000 0.00000 0.00000 1.34083 D8 3.00632 -0.00000 0.00000 0.00000 0.00000 3.00632 D9 0.01304 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D10 -1.01139 0.00000 0.00000 0.00000 0.00000 -1.01139 D11 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0.00000 0.00000 3.13913 D30 -0.93739 -0.00000 0.00000 0.00000 0.00000 -0.93739 D31 1.22058 -0.00000 0.00000 0.00000 0.00000 1.22058 D32 -3.01252 -0.00000 0.00000 0.00000 0.00000 -3.01251 D33 -3.00809 0.00000 0.00000 0.00000 0.00000 -3.00809 D34 -0.85012 0.00000 0.00000 0.00000 0.00000 -0.85012 D35 1.19997 0.00000 0.00000 0.00000 0.00000 1.19997 D36 1.16808 0.00000 0.00000 0.00000 0.00000 1.16808 D37 -2.95714 0.00000 0.00000 0.00001 0.00001 -2.95713 D38 -0.90705 0.00000 0.00000 0.00001 0.00001 -0.90704 D39 1.23586 -0.00000 0.00000 -0.00000 -0.00000 1.23586 D40 -0.84526 0.00000 0.00000 -0.00000 -0.00000 -0.84526 D41 -2.95558 0.00000 0.00000 -0.00000 -0.00000 -2.95558 D42 -2.99009 -0.00000 0.00000 -0.00000 -0.00000 -2.99010 D43 1.21197 0.00000 0.00000 -0.00000 -0.00000 1.21197 D44 -0.89835 -0.00000 0.00000 -0.00000 -0.00000 -0.89835 D45 -0.88640 -0.00000 0.00000 -0.00000 -0.00000 -0.88640 D46 -2.96752 -0.00000 0.00000 -0.00000 -0.00000 -2.96752 D47 1.20535 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D87 3.13058 0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96830 0.00000 0.00000 0.00003 0.00003 -2.96828 D90 0.17529 0.00000 0.00000 0.00003 0.00003 0.17532 D91 0.18774 0.00000 0.00000 0.00003 0.00003 0.18777 D92 -2.95185 0.00000 0.00000 0.00003 0.00003 -2.95182 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13181 D102 0.02228 0.00000 0.00000 0.00000 0.00000 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 0.00000 0.00000 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01036 0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.603486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631695 2.627289 2 9 0 -3.562800 -1.020789 1.750592 3 9 0 -6.953378 -0.906721 -1.482001 4 8 0 -0.769936 0.276647 -1.202660 5 7 0 -2.140097 1.986270 0.764599 6 7 0 1.556662 -1.067908 0.257502 7 7 0 -1.856138 2.696928 -0.348566 8 7 0 -3.727586 3.486294 0.631656 9 7 0 8.614636 0.925726 -1.746725 10 6 0 -1.498095 -0.215777 -0.101170 11 6 0 -0.872860 -1.581964 0.305565 12 6 0 -1.383114 0.793855 1.069002 13 6 0 -2.971804 -0.418686 -0.466372 14 6 0 -0.802214 -2.535815 -0.888255 15 6 0 0.489648 -1.405101 0.914494 16 6 0 -3.934389 -0.804862 0.467167 17 6 0 -3.417728 -0.206997 -1.772070 18 6 0 2.656355 -0.963627 1.077726 19 6 0 -5.274435 -0.975569 0.157847 20 6 0 -4.752180 -0.367046 -2.134484 21 6 0 -3.262336 2.458925 1.325585 22 6 0 2.412399 -1.232693 2.402215 23 6 0 -5.660141 -0.748950 -1.156814 24 6 0 3.943574 -0.572026 0.491255 25 6 0 -2.836972 3.584897 -0.382941 26 6 0 5.139967 -0.644431 1.221747 27 6 0 3.983766 -0.110206 -0.833632 28 6 0 6.343017 -0.258755 0.652406 29 6 0 5.181404 0.276628 -1.414877 30 6 0 6.368674 0.205281 -0.671801 31 6 0 7.606498 0.602169 -1.264200 32 1 0 -1.530523 -2.008505 1.069789 33 1 0 -0.332797 1.064111 1.200448 34 1 0 -1.767348 0.383383 2.001383 35 1 0 -0.134130 -2.134901 -1.651942 36 1 0 -1.794081 -2.674787 -1.326380 37 1 0 -0.424091 -3.510692 -0.569709 38 1 0 -0.986162 1.226158 -1.277080 39 1 0 -2.686436 0.085472 -2.517369 40 1 0 -5.988630 -1.272226 0.917236 41 1 0 -5.088487 -0.200762 -3.152140 42 1 0 -3.688645 2.036091 2.224212 43 1 0 3.095735 -1.208289 3.239750 44 1 0 -2.901153 4.328363 -1.165361 45 1 0 5.137415 -1.015926 2.241451 46 1 0 3.058485 -0.057186 -1.397223 47 1 0 7.264477 -0.319114 1.222479 48 1 0 5.205224 0.635624 -2.438845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455189 0.000000 3 F 8.771790 4.686011 0.000000 4 O 4.545127 4.266747 6.301853 0.000000 5 N 4.998347 3.469679 6.048494 2.944530 0.000000 6 N 2.562163 5.332957 8.687500 3.058262 4.821948 7 N 5.869340 4.597889 6.344511 2.786946 1.350853 8 N 7.094778 4.646824 5.845670 4.734368 2.188120 9 N 9.345097 12.818350 15.677724 9.422713 11.094855 10 C 3.815615 2.887919 5.669587 1.409247 2.451679 11 C 2.840208 3.104641 6.373701 2.395783 3.814302 12 C 3.593683 2.916939 6.358257 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826807 14 C 3.952763 4.108485 6.390877 2.830165 4.997110 15 C 1.749107 4.155609 7.835191 2.982813 4.294115 16 C 5.235372 1.353471 3.594987 3.737880 3.331420 17 C 6.233552 3.618350 3.615878 2.751171 3.588516 18 C 2.536675 6.255710 9.944970 4.298594 5.639671 19 C 6.555257 2.338499 2.347913 4.869244 4.354849 20 C 7.394853 4.115316 2.358444 4.140157 4.556946 21 C 5.884360 3.518426 5.730088 4.167303 1.340719 22 C 1.712463 6.014359 10.144515 5.039890 5.811087 23 C 7.506467 3.595239 1.342796 4.996804 4.854272 24 C 3.975643 7.624498 11.079230 5.080037 6.605350 25 C 7.016368 5.127489 6.190911 3.986113 2.087604 26 C 4.702530 8.726940 12.394679 6.453921 7.754283 27 C 4.966934 8.028576 10.985260 4.783672 6.667177 28 C 6.076923 9.995595 13.482199 7.370348 8.775874 29 C 6.285607 9.389600 12.192529 5.955123 7.827986 30 C 6.759391 10.295893 13.392911 7.158677 8.811036 31 C 8.183900 11.682302 14.639473 8.382983 10.051262 32 H 2.797330 2.359920 6.093678 3.311259 4.052523 33 H 3.240770 3.883605 7.410250 2.566343 2.075253 34 H 3.294185 2.293086 6.379126 3.357397 2.058598 35 H 4.400989 4.957243 6.931050 2.534101 5.181469 36 H 4.822330 3.915588 5.456063 3.126523 5.120290 37 H 3.893465 4.629785 7.088338 3.855409 5.911146 38 H 5.144775 4.566687 6.340255 0.976658 2.465317 39 H 6.427308 4.495255 4.501470 2.331948 3.831818 40 H 6.973465 2.577277 2.611642 5.841895 5.045027 41 H 8.347553 5.199707 2.601070 4.762171 5.368142 42 H 5.781563 3.095912 5.749317 4.833007 2.128604 43 H 2.449301 6.825602 11.107230 6.073175 6.614040 44 H 7.957872 6.128131 6.627737 4.578196 3.128794 45 H 4.435003 8.714052 12.651613 6.959127 8.009772 46 H 4.893671 7.394504 10.048199 3.847871 5.989528 47 H 6.780416 10.862835 14.484713 8.413562 9.693836 48 H 7.109543 9.857653 12.293331 6.112246 8.126502 6 7 8 9 10 6 N 0.000000 7 N 5.117471 0.000000 8 N 6.985988 2.255273 0.000000 9 N 7.603058 10.711168 12.827458 0.000000 10 C 3.191601 2.945038 4.383263 10.309133 0.000000 11 C 2.483776 4.438878 5.826066 10.025617 1.556542 12 C 3.573091 2.419698 3.596812 10.387527 1.549800 13 C 4.631683 3.311440 4.126226 11.734238 1.531784 14 C 3.005297 5.365036 6.865401 10.069573 2.546827 15 C 1.297635 4.891285 6.464581 8.861731 2.529266 16 C 5.501345 4.152960 4.299284 12.859793 2.570127 17 C 5.441038 3.591338 4.417500 12.085591 2.544990 18 C 1.375851 5.983023 7.794580 6.859176 4.382754 19 C 6.832448 5.042662 4.746100 14.147389 3.860714 20 C 6.783384 4.578701 4.852788 13.434783 3.840094 21 C 6.066473 2.199278 1.324191 12.363343 3.507450 22 C 2.315002 6.420991 7.943748 7.767897 4.753212 23 C 7.360997 5.195938 4.987051 14.384777 4.326810 24 C 2.449058 6.710292 8.679653 5.391720 5.485403 25 C 6.431391 1.323521 1.353633 11.835135 4.039444 26 C 3.734859 7.910502 9.800235 4.832240 6.782162 27 C 2.828179 6.497673 8.634051 4.832376 5.531586 28 C 4.870305 8.772921 10.744435 3.509854 7.877358 29 C 4.212289 7.518102 9.688156 3.509777 6.825247 30 C 5.063602 8.600018 10.695725 2.592075 7.898669 31 C 6.457959 9.734879 11.847950 1.163556 9.214949 32 H 3.327950 4.925327 5.933958 10.930084 2.141511 33 H 3.000785 2.717738 4.208930 9.421335 2.165697 34 H 4.024476 3.298884 3.917493 11.051156 2.202775 35 H 2.764639 5.292510 7.051636 9.269161 2.819278 36 H 4.039582 5.460337 6.747686 11.021878 2.763237 37 H 3.251901 6.374496 7.830337 10.137345 3.497067 38 H 3.752817 1.944777 4.033224 9.616973 1.929771 39 H 5.199431 3.494682 4.750362 11.358440 2.709414 40 H 7.576836 5.868043 5.276115 15.006101 4.724208 41 H 7.519017 5.167660 5.455597 13.820989 4.711641 42 H 6.404375 3.227070 2.154261 12.975823 3.908558 43 H 3.358906 7.255879 8.683259 7.738037 5.766290 44 H 7.142577 2.102568 2.149731 12.022035 4.873426 45 H 4.093964 8.330861 10.072223 5.636189 7.082239 46 H 2.452579 5.730474 7.919808 5.653237 4.739971 47 H 5.837038 9.733976 11.647131 3.491236 8.862584 48 H 4.846061 7.647291 9.866579 3.491029 7.150111 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520847 2.520232 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162746 3.070360 1.395420 3.826733 4.486925 17 C 3.561385 3.634977 1.395890 3.611847 4.890876 18 C 3.665233 4.405238 5.861516 4.277681 2.217242 19 C 4.445604 4.370749 2.449873 4.850717 5.829379 20 C 4.741202 4.791725 2.440288 4.675348 6.152283 21 C 4.804043 2.523840 3.402376 5.991721 5.401581 22 C 3.912909 4.504472 6.154758 4.781115 2.437214 23 C 5.074498 5.062358 2.795164 5.183094 6.522328 24 C 4.924682 5.529288 6.983052 5.318084 3.578093 25 C 5.570300 3.465799 4.006722 6.469830 6.135945 26 C 6.154059 6.681510 8.288639 6.583233 4.722128 27 C 5.201024 5.765478 6.972086 5.365833 4.116012 28 C 7.344390 7.808626 9.383131 7.655911 5.970321 29 C 6.562652 7.037760 8.237592 6.632560 5.501523 30 C 7.522586 7.966620 9.363550 7.679980 6.298619 31 C 8.895735 9.289440 10.657351 8.983023 7.708786 32 H 1.094758 2.806234 2.639054 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188377 2.618243 34 H 2.745632 1.088787 2.860742 4.219385 3.077991 35 H 2.164092 4.188210 3.521840 1.091002 2.740128 36 H 2.169367 4.235354 2.686380 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728878 39 H 3.746780 3.881046 2.131243 3.615999 4.907851 40 H 5.161510 5.050001 3.426973 5.635190 6.479641 41 H 5.624497 5.704130 3.426542 5.380500 7.007392 42 H 4.969928 2.862366 3.712012 6.238691 5.569138 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419468 4.448547 4.798755 7.183263 6.978248 45 H 6.339673 6.867841 8.570206 6.883626 4.849124 46 H 4.547517 5.151149 6.112409 4.616021 3.709425 47 H 8.285636 8.720268 10.375142 8.627889 6.868226 48 H 7.027986 7.465669 8.477382 6.967902 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751912 0.000000 19 C 1.385836 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096950 2.428545 0.000000 21 C 3.441053 4.089836 6.841506 4.148241 4.709334 22 C 6.648998 7.243418 1.373384 8.011911 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881440 7.710036 1.467730 9.232859 9.085850 25 C 4.604019 4.079880 7.280059 5.199186 4.727979 26 C 9.107089 9.076808 2.508178 10.473839 10.449680 27 C 8.054303 7.461377 2.478636 9.351265 8.836002 28 C 10.293572 10.057481 3.777462 11.650047 11.440362 29 C 9.370666 8.620125 3.758613 10.647348 9.980393 30 C 10.414929 9.856685 4.267142 11.732208 11.231224 31 C 11.754549 11.065543 5.695634 13.054880 12.427135 32 H 2.755082 3.857867 4.315296 3.989419 4.831234 33 H 4.123375 4.468599 3.614113 5.446751 5.718473 34 H 2.908920 4.160680 4.715583 4.188680 5.155363 35 H 4.549900 3.809627 4.075510 5.571545 4.968354 36 H 3.360706 2.987450 5.339867 4.147665 3.837844 37 H 4.551793 4.617568 4.323278 5.521052 5.573454 38 H 3.982396 2.865565 4.858827 5.029503 4.178077 39 H 3.355225 1.084341 6.524625 3.870443 2.149109 40 H 2.154275 3.869964 8.651980 1.083860 3.414844 41 H 3.846591 2.167041 8.857557 3.404544 1.084609 42 H 3.349420 4.590764 7.111383 3.981795 5.089637 43 H 7.567867 8.279259 2.219743 8.922557 9.548814 44 H 5.484772 4.604828 7.995154 5.959450 5.139297 45 H 9.246094 9.484366 2.740921 10.618363 10.833925 46 H 7.275662 6.488782 2.666218 8.526384 7.851500 47 H 11.234814 11.094566 4.655227 12.601138 12.476840 48 H 9.698063 8.689643 4.628241 10.916135 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854910 0.000000 23 C 4.711925 8.835530 0.000000 24 C 7.861801 2.536286 9.745705 0.000000 25 C 2.089930 7.649978 5.229856 8.001252 0.000000 26 C 8.957695 3.029717 11.059422 1.403645 9.170267 27 C 7.985527 3.768272 9.670438 1.403645 7.770416 28 C 10.005087 4.411366 12.148637 2.425168 10.005889 29 C 9.141625 4.951326 10.893003 2.426062 8.735210 30 C 10.090828 5.212433 12.076348 2.799646 9.810666 31 C 11.326344 6.617249 13.335695 4.228164 10.896758 32 H 4.798180 4.233661 4.857775 5.688929 5.924810 33 H 3.247054 3.775666 6.101186 4.633277 3.890035 34 H 2.645670 4.499183 5.139088 5.983972 4.132650 35 H 6.305123 4.871856 5.718637 4.864519 6.452271 36 H 5.961853 5.803149 4.322501 6.375428 6.415711 37 H 6.876344 4.697584 5.948792 5.370093 7.496951 38 H 3.670769 5.579729 5.075588 5.537398 3.128679 39 H 4.553376 7.206802 3.374950 7.310346 4.101758 40 H 4.639064 8.531355 2.164118 9.965963 5.934228 41 H 5.518948 9.390369 2.146771 9.746296 5.202788 42 H 1.080768 6.923827 4.803601 8.249618 3.149825 43 H 7.585352 1.081207 9.808473 2.945825 8.443669 44 H 3.135293 8.478607 5.778512 8.579539 1.081222 45 H 9.136149 2.738347 11.322839 2.164599 9.573184 46 H 7.327842 4.029265 8.749330 2.148207 7.003567 47 H 10.887696 5.076324 13.148823 3.409846 10.947965 48 H 9.444307 5.892907 11.028001 3.411110 8.809192 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810230 6.134650 8.076415 7.513013 8.386376 33 H 5.733299 4.914185 6.827652 6.153574 7.010893 34 H 7.026751 6.430882 8.246824 7.743861 8.565774 35 H 6.188352 4.661125 7.126246 5.841796 6.980229 36 H 7.661353 6.340615 8.715801 7.574700 8.680659 37 H 6.510263 5.573344 7.606736 6.817601 7.743419 38 H 6.875515 5.165530 7.723002 6.241752 7.449978 39 H 8.704386 6.882213 9.575855 7.947008 9.242051 40 H 11.150450 10.191394 12.376057 11.515527 12.546355 41 H 11.133239 9.364265 12.048121 10.426727 11.729599 42 H 9.280869 8.533633 10.410146 9.747639 10.624897 43 H 2.927312 4.311243 4.259202 5.312301 5.292498 44 H 9.751235 8.198356 10.478579 9.044697 10.157416 45 H 1.085270 3.406958 2.133506 3.878320 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325880 3.300392 0.000000 34 H 9.928790 2.577805 1.778433 0.000000 35 H 8.219441 3.061651 4.290603 4.728206 0.000000 36 H 9.955561 2.501003 4.743371 4.519637 1.775642 37 H 9.049216 2.483690 4.906182 4.855788 1.774291 38 H 8.615296 4.033257 2.567350 3.474024 3.487577 39 H 10.381806 4.311447 4.507717 4.620887 3.491889 40 H 13.896025 4.521072 6.125939 4.662150 6.451361 41 H 12.859691 5.809623 6.569742 6.158733 5.526042 42 H 11.908208 4.727466 3.640681 2.544108 6.712400 43 H 6.626485 5.172170 4.591012 5.264651 5.934584 44 H 11.149216 6.857872 4.780046 5.184270 7.047479 45 H 4.583033 6.842471 5.944196 7.049216 6.648293 46 H 4.597484 5.563523 4.416559 5.918892 3.817666 47 H 2.673820 8.957086 7.722200 9.092527 8.142405 48 H 2.673393 8.041904 6.640612 8.270188 6.066607 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984035 4.822245 0.000000 39 H 3.135886 4.673755 2.393828 0.000000 40 H 4.959358 6.179469 6.006798 4.954225 0.000000 41 H 4.506363 6.275442 4.730858 2.500942 4.303269 42 H 6.195841 7.016418 4.496493 5.224168 4.235927 43 H 6.849121 5.674700 6.556689 8.261461 9.376772 44 H 7.091942 8.242659 3.647376 4.458268 6.725795 45 H 7.970375 6.712438 7.409804 9.223453 11.207502 46 H 5.514005 4.973914 4.245065 5.854844 9.417183 47 H 9.700688 8.515409 8.758351 10.638178 13.290841 48 H 7.822191 7.237043 6.327060 7.911203 11.840842 41 42 43 44 45 41 H 0.000000 42 H 5.989009 0.000000 43 H 10.433257 7.588488 0.000000 44 H 5.407836 4.166997 9.274815 0.000000 45 H 11.589840 9.338868 2.280802 10.236521 0.000000 46 H 8.335076 7.938537 4.777859 7.402978 4.298962 47 H 13.105228 11.248171 4.715763 11.429823 2.459318 48 H 10.352237 10.139345 6.332172 8.998412 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0823085712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280542146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3358 1629. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3128 593. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001277 -0.000001608 -0.000001400 2 9 0.000000834 -0.000001218 0.000001024 3 9 -0.000000753 0.000000877 0.000002742 4 8 -0.000000607 0.000000643 0.000000588 5 7 0.000000209 -0.000000476 0.000002721 6 7 0.000000118 -0.000000123 -0.000001412 7 7 -0.000000233 0.000000051 0.000002520 8 7 0.000000284 -0.000000779 0.000004021 9 7 -0.000000930 0.000001241 -0.000003454 10 6 -0.000000064 -0.000000025 0.000000607 11 6 0.000000171 -0.000000230 -0.000000635 12 6 0.000000561 -0.000000778 0.000001187 13 6 -0.000000228 0.000000262 0.000001117 14 6 -0.000000385 0.000000569 -0.000001282 15 6 0.000000538 -0.000000717 -0.000001194 16 6 0.000000304 -0.000000369 0.000001361 17 6 -0.000000720 0.000001141 0.000001668 18 6 0.000000484 -0.000000618 -0.000001916 19 6 0.000000131 -0.000000195 0.000001938 20 6 -0.000001021 0.000001349 0.000002018 21 6 0.000000641 -0.000000897 0.000003149 22 6 0.000001207 -0.000001712 -0.000001946 23 6 -0.000000499 0.000000645 0.000002303 24 6 0.000000241 -0.000000271 -0.000002251 25 6 -0.000000250 0.000000579 0.000004002 26 6 0.000000610 -0.000000741 -0.000002882 27 6 -0.000000400 0.000000582 -0.000001935 28 6 0.000000292 -0.000000356 -0.000003143 29 6 -0.000000714 0.000000983 -0.000002312 30 6 -0.000000402 0.000000484 -0.000002848 31 6 -0.000000352 0.000001034 -0.000003342 32 1 0.000000588 -0.000000754 -0.000000579 33 1 0.000000606 -0.000000832 0.000000918 34 1 0.000000940 -0.000001358 0.000001125 35 1 -0.000000759 0.000001085 -0.000001329 36 1 -0.000000588 0.000000841 -0.000000904 37 1 -0.000000209 0.000000351 -0.000002126 38 1 -0.000000665 0.000000876 0.000001292 39 1 -0.000001191 0.000001653 0.000001365 40 1 0.000000469 -0.000000720 0.000002048 41 1 -0.000001504 0.000002023 0.000002331 42 1 0.000001084 -0.000001537 0.000003116 43 1 0.000001584 -0.000002155 -0.000002257 44 1 -0.000000595 0.000000705 0.000004315 45 1 0.000001101 -0.000001410 -0.000003105 46 1 -0.000000662 0.000000939 -0.000001490 47 1 0.000000612 -0.000000697 -0.000003670 48 1 -0.000001154 0.000001666 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004315 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -6.78D-11 DEPred=-9.60D-12 R= 7.06D+00 Trust test= 7.06D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00101 0.00223 0.00364 0.00377 0.00651 Eigenvalues --- 0.00720 0.01036 0.01275 0.01425 0.01537 Eigenvalues --- 0.01810 0.01890 0.01921 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02168 0.02172 Eigenvalues --- 0.02182 0.02197 0.02203 0.02205 0.02223 Eigenvalues --- 0.02241 0.02245 0.02256 0.02268 0.02429 Eigenvalues --- 0.02484 0.02513 0.02794 0.03483 0.04077 Eigenvalues --- 0.04921 0.05187 0.05431 0.05626 0.05642 Eigenvalues --- 0.05682 0.05901 0.06300 0.06714 0.06769 Eigenvalues --- 0.07873 0.08532 0.08551 0.09164 0.12780 Eigenvalues --- 0.14540 0.15469 0.15834 0.15951 0.15994 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16011 Eigenvalues --- 0.16055 0.16102 0.16270 0.16342 0.17218 Eigenvalues --- 0.17798 0.19450 0.20497 0.21893 0.22147 Eigenvalues --- 0.22605 0.22782 0.23278 0.23995 0.24127 Eigenvalues --- 0.24567 0.24700 0.24968 0.24998 0.25048 Eigenvalues --- 0.25312 0.25819 0.25876 0.26514 0.27496 Eigenvalues --- 0.28074 0.28715 0.30247 0.31902 0.32207 Eigenvalues --- 0.33227 0.33713 0.34276 0.34452 0.34465 Eigenvalues --- 0.34594 0.34658 0.34900 0.35298 0.35347 Eigenvalues --- 0.35354 0.35420 0.35473 0.35514 0.35568 Eigenvalues --- 0.35593 0.35895 0.35957 0.36227 0.36315 Eigenvalues --- 0.37092 0.41061 0.41587 0.42330 0.42618 Eigenvalues --- 0.43090 0.44512 0.44933 0.45453 0.46316 Eigenvalues --- 0.46535 0.46838 0.47317 0.47434 0.47700 Eigenvalues --- 0.49036 0.49668 0.49691 0.50721 0.52131 Eigenvalues --- 0.53121 0.53888 0.56120 0.56535 0.61708 Eigenvalues --- 0.64917 0.67579 1.26241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.45085425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28856 0.71144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 -0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 0.00000 0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 R39 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 -0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65024 0.00000 -0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 0.00000 1.85967 A3 2.09169 0.00000 0.00000 -0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 0.00000 1.79115 A8 1.79070 0.00000 -0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 -0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 -0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 -0.00000 0.00000 -0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 0.00000 1.90170 A23 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 0.00000 1.92349 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 -0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 -0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 -0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 -0.00000 0.00000 0.00000 2.04595 A41 2.15531 -0.00000 0.00000 -0.00000 0.00000 2.15531 A42 2.13215 -0.00000 -0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 -0.00000 0.00000 2.05825 A44 2.09276 0.00000 -0.00000 0.00000 -0.00000 2.09276 A45 2.00216 0.00000 -0.00000 -0.00000 -0.00000 2.00216 A46 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 -0.00000 0.00000 2.11122 A50 2.12343 -0.00000 -0.00000 0.00000 0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 -0.00000 2.12222 A53 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A54 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A55 2.14141 -0.00000 -0.00000 0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 -0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.10880 -0.00000 -0.00000 0.00000 -0.00000 2.10880 A59 2.25282 0.00000 0.00000 -0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 -0.00000 0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 -0.00000 -0.00000 0.00000 -0.00000 2.12951 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08295 -0.00000 -0.00000 0.00000 0.00000 2.08295 A65 2.07578 -0.00000 -0.00000 -0.00000 -0.00000 2.07578 A66 2.00342 -0.00000 -0.00000 0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 -0.00000 0.00000 2.12247 A68 2.15727 0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A72 2.10866 0.00000 0.00000 0.00000 0.00000 2.10866 A73 2.07383 -0.00000 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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=-1.955348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631684 2.627289 2 9 0 -3.562803 -1.020800 1.750586 3 9 0 -6.953374 -0.906722 -1.482015 4 8 0 -0.769935 0.276659 -1.202652 5 7 0 -2.140106 1.986268 0.764611 6 7 0 1.556665 -1.067906 0.257501 7 7 0 -1.856146 2.696932 -0.348549 8 7 0 -3.727600 3.486288 0.631671 9 7 0 8.614643 0.925701 -1.746737 10 6 0 -1.498096 -0.215773 -0.101166 11 6 0 -0.872858 -1.581961 0.305564 12 6 0 -1.383120 0.793854 1.069011 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802210 -2.535807 -0.888260 15 6 0 0.489650 -1.405096 0.914493 16 6 0 -3.934389 -0.804866 0.467161 17 6 0 -3.417725 -0.206988 -1.772071 18 6 0 2.656357 -0.963622 1.077726 19 6 0 -5.274434 -0.975575 0.157837 20 6 0 -4.752175 -0.367038 -2.134489 21 6 0 -3.262348 2.458917 1.325597 22 6 0 2.412399 -1.232683 2.402216 23 6 0 -5.660138 -0.748949 -1.156824 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836983 3.584899 -0.382923 26 6 0 5.139966 -0.644402 1.221755 27 6 0 3.983773 -0.110239 -0.833645 28 6 0 6.343017 -0.258733 0.652411 29 6 0 5.181413 0.276588 -1.414893 30 6 0 6.368679 0.205269 -0.671808 31 6 0 7.606503 0.602150 -1.264210 32 1 0 -1.530521 -2.008504 1.069786 33 1 0 -0.332805 1.064113 1.200461 34 1 0 -1.767355 0.383376 2.001389 35 1 0 -0.134128 -2.134888 -1.651945 36 1 0 -1.794078 -2.674780 -1.326384 37 1 0 -0.424085 -3.510684 -0.569717 38 1 0 -0.986164 1.226168 -1.277068 39 1 0 -2.686431 0.085487 -2.517367 40 1 0 -5.988631 -1.272237 0.917223 41 1 0 -5.088479 -0.200749 -3.152146 42 1 0 -3.688659 2.036077 2.224220 43 1 0 3.095735 -1.208280 3.239750 44 1 0 -2.901164 4.328369 -1.165339 45 1 0 5.137410 -1.015870 2.241468 46 1 0 3.058496 -0.057240 -1.397243 47 1 0 7.264473 -0.319070 1.222491 48 1 0 5.205236 0.635558 -2.438871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455191 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545120 4.266747 6.301853 0.000000 5 N 4.998339 3.469678 6.048493 2.944530 0.000000 6 N 2.562163 5.332961 8.687500 3.058262 4.821955 7 N 5.869331 4.597889 6.344509 2.786946 1.350853 8 N 7.094771 4.646823 5.845666 4.734368 2.188120 9 N 9.345098 12.818359 15.677723 9.422717 11.094877 10 C 3.815611 2.887918 5.669587 1.409247 2.451679 11 C 2.840208 3.104641 6.373701 2.395783 3.814302 12 C 3.593675 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108482 6.390874 2.830167 4.997110 15 C 1.749107 4.155612 7.835192 2.982810 4.294116 16 C 5.235373 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751171 3.588515 18 C 2.536675 6.255714 9.944970 4.298592 5.639676 19 C 6.555259 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556944 21 C 5.884353 3.518425 5.730085 4.167303 1.340719 22 C 1.712463 6.014363 10.144516 5.039885 5.811085 23 C 7.506468 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080037 6.605361 25 C 7.016360 5.127488 6.190908 3.986113 2.087604 26 C 4.702530 8.726942 12.394678 6.453916 7.754280 27 C 4.966935 8.028586 10.985261 4.783681 6.667208 28 C 6.076923 9.995599 13.482198 7.370345 8.775876 29 C 6.285608 9.389610 12.192529 5.955131 7.828019 30 C 6.759392 10.295900 13.392910 7.158680 8.811054 31 C 8.183901 11.682310 14.639472 8.382986 10.051283 32 H 2.797331 2.359920 6.093681 3.311259 4.052522 33 H 3.240760 3.883605 7.410250 2.566343 2.075253 34 H 3.294180 2.293086 6.379126 3.357397 2.058598 35 H 4.400993 4.957240 6.931044 2.534102 5.181469 36 H 4.822333 3.915582 5.456060 3.126526 5.120289 37 H 3.893471 4.629782 7.088337 3.855410 5.911146 38 H 5.144767 4.566687 6.340254 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331948 3.831817 40 H 6.973468 2.577277 2.611642 5.841895 5.045026 41 H 8.347553 5.199707 2.601070 4.762171 5.368140 42 H 5.781557 3.095911 5.749314 4.833007 2.128604 43 H 2.449300 6.825605 11.107232 6.073169 6.614037 44 H 7.957863 6.128131 6.627734 4.578197 3.128794 45 H 4.435003 8.714052 12.651612 6.959118 8.009755 46 H 4.893672 7.394517 10.048201 3.847887 5.989575 47 H 6.780416 10.862837 14.484711 8.413556 9.693830 48 H 7.109544 9.857666 12.293331 6.112259 8.126547 6 7 8 9 10 6 N 0.000000 7 N 5.117478 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711191 12.827486 0.000000 10 C 3.191604 2.945038 4.383262 10.309139 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556542 12 C 3.573098 2.419698 3.596811 10.387544 1.549800 13 C 4.631685 3.311439 4.126224 11.734242 1.531784 14 C 3.005294 5.365037 6.865400 10.069565 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152959 4.299282 12.859798 2.570127 17 C 5.441038 3.591336 4.417497 12.085590 2.544990 18 C 1.375851 5.983026 7.794586 6.859177 4.382755 19 C 6.832450 5.042661 4.746097 14.147392 3.860714 20 C 6.783384 4.578699 4.852784 13.434781 3.840093 21 C 6.066481 2.199278 1.324191 12.363369 3.507450 22 C 2.315002 6.420986 7.943747 7.767899 4.753210 23 C 7.360997 5.195937 4.987048 14.384777 4.326810 24 C 2.449058 6.710301 8.679665 5.391720 5.485406 25 C 6.431398 1.323521 1.353633 11.835162 4.039444 26 C 3.734861 7.910496 9.800231 4.832240 6.782161 27 C 2.828176 6.497706 8.634086 4.832376 5.531596 28 C 4.870306 8.772921 10.744437 3.509854 7.877358 29 C 4.212287 7.518137 9.688194 3.509777 6.825257 30 C 5.063602 8.600036 10.695746 2.592075 7.898674 31 C 6.457959 9.734900 11.847975 1.163556 9.214955 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000795 2.717738 4.208930 9.421356 2.165697 34 H 4.024484 3.298884 3.917492 11.051174 2.202775 35 H 2.764637 5.292511 7.051635 9.269153 2.819278 36 H 4.039581 5.460339 6.747684 11.021870 2.763237 37 H 3.251896 6.374497 7.830336 10.137332 3.497068 38 H 3.752820 1.944778 4.033224 9.616983 1.929770 39 H 5.199430 3.494680 4.750359 11.358438 2.709414 40 H 7.576838 5.868042 5.276112 15.006106 4.724208 41 H 7.519016 5.167658 5.455593 13.820985 4.711640 42 H 6.404382 3.227069 2.154261 12.975849 3.908557 43 H 3.358906 7.255873 8.683257 7.738040 5.766288 44 H 7.142583 2.102568 2.149731 12.022062 4.873426 45 H 4.093967 8.330841 10.072203 5.636189 7.082233 46 H 2.452574 5.730526 7.919860 5.653237 4.739987 47 H 5.837040 9.733968 11.647124 3.491236 8.862582 48 H 4.846058 7.647341 9.866633 3.491030 7.150125 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162746 3.070359 1.395420 3.826730 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741202 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402375 5.991719 5.401582 22 C 3.912909 4.504471 6.154757 4.781116 2.437214 23 C 5.074498 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529297 6.983054 5.318081 3.578093 25 C 5.570300 3.465799 4.006721 6.469830 6.135945 26 C 6.154061 6.681509 8.288638 6.583238 4.722129 27 C 5.201022 5.765503 6.972092 5.365818 4.116011 28 C 7.344391 7.808629 9.383130 7.655913 5.970322 29 C 6.562649 7.037786 8.237598 6.632545 5.501522 30 C 7.522586 7.966634 9.363553 7.679974 6.298619 31 C 8.895734 9.289456 10.657355 8.983016 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077994 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702873 3.786485 3.728877 39 H 3.746781 3.881045 2.131243 3.616001 4.907850 40 H 5.161510 5.050000 3.426973 5.635187 6.479643 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969927 2.862365 3.712010 6.238688 5.569140 43 H 4.949628 5.364773 7.153589 5.830675 3.498176 44 H 6.419468 4.448547 4.798754 7.183264 6.978248 45 H 6.339677 6.867828 8.570203 6.883640 4.849127 46 H 4.547512 5.151186 6.112419 4.615995 3.709422 47 H 8.285638 8.720265 10.375140 8.627895 6.868227 48 H 7.027982 7.465703 8.477390 6.967881 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089833 6.841512 4.148239 4.709331 22 C 6.648999 7.243415 1.373384 8.011913 8.524210 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604018 4.079878 7.280063 5.199184 4.727976 26 C 9.107090 9.076805 2.508178 10.473840 10.449677 27 C 8.054310 7.461379 2.478636 9.351270 8.836003 28 C 10.293574 10.057478 3.777463 11.650049 11.440360 29 C 9.370673 8.620127 3.758614 10.647353 9.980393 30 C 10.414933 9.856684 4.267143 11.732211 11.231223 31 C 11.754554 11.065542 5.695635 13.054883 12.427133 32 H 2.755084 3.857869 4.315297 3.989421 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908920 4.160679 4.715590 4.188680 5.155363 35 H 4.549896 3.809624 4.075509 5.571540 4.968350 36 H 3.360701 2.987451 5.339866 4.147660 3.837844 37 H 4.551791 4.617569 4.323276 5.521050 5.573454 38 H 3.982395 2.865563 4.858827 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349418 4.590761 7.111390 3.981793 5.089634 43 H 7.567869 8.279257 2.219743 8.922560 9.548813 44 H 5.484771 4.604826 7.995158 5.959449 5.139294 45 H 9.246093 9.484362 2.740922 10.618363 10.833923 46 H 7.275671 6.488787 2.666217 8.526390 7.851502 47 H 11.234814 11.094562 4.655227 12.601138 12.476837 48 H 9.698072 8.689646 4.628241 10.916141 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854909 0.000000 23 C 4.711922 8.835531 0.000000 24 C 7.861812 2.536286 9.745706 0.000000 25 C 2.089931 7.649974 5.229854 8.001262 0.000000 26 C 8.957692 3.029716 11.059421 1.403645 9.170261 27 C 7.985560 3.768274 9.670440 1.403645 7.770451 28 C 10.005090 4.411366 12.148636 2.425168 10.005889 29 C 9.141659 4.951328 10.893004 2.426062 8.735247 30 C 10.090849 5.212434 12.076348 2.799646 9.810686 31 C 11.326368 6.617250 13.335695 4.228164 10.896782 32 H 4.798179 4.233661 4.857778 5.688929 5.924810 33 H 3.247055 3.775663 6.101185 4.633288 3.890035 34 H 2.645670 4.499184 5.139088 5.983982 4.132650 35 H 6.305122 4.871858 5.718632 4.864516 6.452271 36 H 5.961850 5.803150 4.322498 6.375426 6.415711 37 H 6.876343 4.697586 5.948791 5.370087 7.496951 38 H 3.670769 5.579724 5.075586 5.537401 3.128680 39 H 4.553374 7.206798 3.374950 7.310344 4.101756 40 H 4.639062 8.531358 2.164118 9.965966 5.934226 41 H 5.518945 9.390368 2.146771 9.746294 5.202784 42 H 1.080768 6.923828 4.803598 8.249630 3.149825 43 H 7.585350 1.081207 9.808473 2.945826 8.443664 44 H 3.135293 8.478603 5.778509 8.579548 1.081222 45 H 9.136132 2.738344 11.322838 2.164599 9.573163 46 H 7.327890 4.029267 8.749333 2.148206 7.003620 47 H 10.887691 5.076323 13.148821 3.409846 10.947956 48 H 9.444354 5.892909 11.028003 3.411110 8.809246 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134648 8.076416 7.513010 8.386375 33 H 5.733297 4.914217 6.827655 6.153605 7.010911 34 H 7.026752 6.430906 8.246828 7.743885 8.565790 35 H 6.188358 4.661109 7.126249 5.841780 6.980222 36 H 7.661358 6.340601 8.715803 7.574686 8.680653 37 H 6.510269 5.573321 7.606737 6.817577 7.743408 38 H 6.875509 5.165548 7.722999 6.241771 7.449986 39 H 8.704382 6.882213 9.575850 7.947008 9.242048 40 H 11.150452 10.191400 12.376059 11.515533 12.546360 41 H 11.133235 9.364262 12.048117 10.426724 11.729595 42 H 9.280868 8.533664 10.410151 9.747672 10.624918 43 H 2.927310 4.311247 4.259202 5.312305 5.292501 44 H 9.751228 8.198392 10.478578 9.044736 10.157436 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325900 3.300390 0.000000 34 H 9.928808 2.577803 1.778433 0.000000 35 H 8.219434 3.061651 4.290606 4.728207 0.000000 36 H 9.955554 2.501003 4.743372 4.519636 1.775642 37 H 9.049203 2.483690 4.906183 4.855787 1.774291 38 H 8.615306 4.033257 2.567351 3.474024 3.487578 39 H 10.381804 4.311449 4.507716 4.620887 3.491886 40 H 13.896030 4.521074 6.125939 4.662150 6.451356 41 H 12.859686 5.809626 6.569741 6.158733 5.526037 42 H 11.908231 4.727464 3.640681 2.544107 6.712399 43 H 6.626488 5.172170 4.591008 5.264651 5.934586 44 H 11.149240 6.857872 4.780047 5.184270 7.047479 45 H 4.583033 6.842475 5.944180 7.049206 6.648307 46 H 4.597485 5.563519 4.416607 5.918926 3.817636 47 H 2.673820 8.957088 7.722196 9.092526 8.142413 48 H 2.673393 8.041900 6.640654 8.270219 6.066584 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393826 0.000000 40 H 4.959352 6.179466 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195837 7.016416 4.496493 5.224165 4.235924 43 H 6.849122 5.674702 6.556683 8.261457 9.376776 44 H 7.091944 8.242660 3.647377 4.458266 6.725794 45 H 7.970387 6.712458 7.409791 9.223448 11.207503 46 H 5.513983 4.973876 4.245097 5.854847 9.417190 47 H 9.700695 8.515418 8.758343 10.638172 13.290842 48 H 7.822171 7.237010 6.327088 7.911204 11.840849 41 42 43 44 45 41 H 0.000000 42 H 5.989006 0.000000 43 H 10.433255 7.588488 0.000000 44 H 5.407833 4.166997 9.274809 0.000000 45 H 11.589836 9.338853 2.280795 10.236498 0.000000 46 H 8.335075 7.938581 4.777864 7.403032 4.298962 47 H 13.105224 11.248168 4.715761 11.429812 2.459317 48 H 10.352234 10.139390 6.332177 8.998469 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821344799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278801211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2259 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2391 951. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001260 -0.000001655 -0.000001432 2 9 0.000000838 -0.000001232 0.000001063 3 9 -0.000000690 0.000000878 0.000002767 4 8 -0.000000618 0.000000682 0.000000537 5 7 0.000000402 -0.000000442 0.000002420 6 7 0.000000160 -0.000000126 -0.000001422 7 7 -0.000000341 0.000000097 0.000002637 8 7 0.000000164 -0.000000543 0.000004037 9 7 -0.000000858 0.000001277 -0.000003490 10 6 0.000000019 0.000000009 0.000000648 11 6 0.000000196 -0.000000255 -0.000000627 12 6 0.000000523 -0.000000713 0.000001232 13 6 -0.000000158 0.000000256 0.000001095 14 6 -0.000000389 0.000000557 -0.000001286 15 6 0.000000471 -0.000000695 -0.000001125 16 6 0.000000222 -0.000000408 0.000001446 17 6 -0.000000846 0.000001135 0.000001516 18 6 0.000000513 -0.000000641 -0.000001890 19 6 0.000000089 -0.000000191 0.000001906 20 6 -0.000001026 0.000001335 0.000002086 21 6 0.000000633 -0.000001008 0.000003271 22 6 0.000001215 -0.000001678 -0.000001965 23 6 -0.000000500 0.000000679 0.000002222 24 6 0.000000260 -0.000000277 -0.000002250 25 6 -0.000000067 0.000000324 0.000003933 26 6 0.000000607 -0.000000754 -0.000002880 27 6 -0.000000394 0.000000600 -0.000001968 28 6 0.000000306 -0.000000384 -0.000003140 29 6 -0.000000708 0.000001007 -0.000002280 30 6 -0.000000331 0.000000528 -0.000002906 31 6 -0.000000552 0.000000959 -0.000003244 32 1 0.000000571 -0.000000759 -0.000000584 33 1 0.000000566 -0.000000826 0.000000909 34 1 0.000000952 -0.000001379 0.000001134 35 1 -0.000000748 0.000001096 -0.000001339 36 1 -0.000000591 0.000000847 -0.000000899 37 1 -0.000000214 0.000000365 -0.000002117 38 1 -0.000000634 0.000000860 0.000001316 39 1 -0.000001181 0.000001634 0.000001387 40 1 0.000000473 -0.000000716 0.000002061 41 1 -0.000001499 0.000002018 0.000002343 42 1 0.000001035 -0.000001541 0.000003179 43 1 0.000001593 -0.000002149 -0.000002274 44 1 -0.000000621 0.000000723 0.000004308 45 1 0.000001104 -0.000001441 -0.000003126 46 1 -0.000000651 0.000000971 -0.000001479 47 1 0.000000614 -0.000000726 -0.000003676 48 1 -0.000001169 0.000001700 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004308 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000023 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= 1.36D-12 DEPred=-1.96D-11 R=-6.98D-02 Trust test=-6.98D-02 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00261 0.00345 0.00363 0.00628 Eigenvalues --- 0.00721 0.01030 0.01222 0.01425 0.01536 Eigenvalues --- 0.01812 0.01891 0.01915 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02160 0.02166 0.02168 Eigenvalues --- 0.02182 0.02197 0.02202 0.02205 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02268 0.02428 Eigenvalues --- 0.02478 0.02512 0.02797 0.03482 0.04066 Eigenvalues --- 0.04920 0.05146 0.05403 0.05608 0.05639 Eigenvalues --- 0.05681 0.05900 0.06299 0.06708 0.06788 Eigenvalues --- 0.07868 0.08503 0.08552 0.09145 0.12741 Eigenvalues --- 0.13892 0.15368 0.15711 0.15955 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16055 0.16101 0.16243 0.16337 0.17205 Eigenvalues --- 0.17625 0.19495 0.20496 0.21688 0.22137 Eigenvalues --- 0.22518 0.22778 0.23093 0.23890 0.24127 Eigenvalues --- 0.24418 0.24640 0.24969 0.25000 0.25051 Eigenvalues --- 0.25313 0.25710 0.25842 0.26530 0.27426 Eigenvalues --- 0.28056 0.28713 0.30251 0.31700 0.32105 Eigenvalues --- 0.33207 0.33648 0.34280 0.34443 0.34454 Eigenvalues --- 0.34536 0.34664 0.34908 0.35200 0.35345 Eigenvalues --- 0.35354 0.35411 0.35455 0.35514 0.35545 Eigenvalues --- 0.35593 0.35891 0.35951 0.36186 0.36310 Eigenvalues --- 0.37084 0.40560 0.41569 0.42263 0.42331 Eigenvalues --- 0.43088 0.44372 0.44837 0.45420 0.46299 Eigenvalues --- 0.46528 0.46647 0.47175 0.47429 0.47647 Eigenvalues --- 0.49013 0.49572 0.49716 0.49816 0.52099 Eigenvalues --- 0.52955 0.53775 0.55682 0.56304 0.61554 Eigenvalues --- 0.64658 0.67077 1.25983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.03188865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31790966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 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0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 -0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 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3.13574 D84 -0.00591 0.00000 0.00000 0.00000 0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D86 -3.12650 -0.00000 0.00000 0.00000 0.00000 -3.12650 D87 3.13058 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96830 0.00000 0.00000 0.00001 0.00001 -2.96829 D90 0.17530 0.00000 0.00000 0.00001 0.00001 0.17531 D91 0.18775 0.00000 0.00000 0.00001 0.00001 0.18776 D92 -2.95184 0.00000 0.00000 0.00001 0.00001 -2.95183 D93 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D102 0.02228 0.00000 0.00000 0.00000 0.00000 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.589956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631685 2.627291 2 9 0 -3.562804 -1.020795 1.750589 3 9 0 -6.953374 -0.906723 -1.482014 4 8 0 -0.769936 0.276654 -1.202654 5 7 0 -2.140105 1.986269 0.764607 6 7 0 1.556664 -1.067905 0.257503 7 7 0 -1.856143 2.696932 -0.348555 8 7 0 -3.727598 3.486290 0.631663 9 7 0 8.614640 0.925708 -1.746735 10 6 0 -1.498096 -0.215774 -0.101166 11 6 0 -0.872858 -1.581961 0.305567 12 6 0 -1.383119 0.793856 1.069009 13 6 0 -2.971803 -0.418685 -0.466373 14 6 0 -0.802211 -2.535810 -0.888255 15 6 0 0.489650 -1.405096 0.914496 16 6 0 -3.934390 -0.804865 0.467163 17 6 0 -3.417724 -0.206993 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274435 -0.975574 0.157839 20 6 0 -4.752175 -0.367043 -2.134489 21 6 0 -3.262347 2.458919 1.325590 22 6 0 2.412401 -1.232687 2.402216 23 6 0 -5.660138 -0.748951 -1.156822 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836978 3.584901 -0.382929 26 6 0 5.139968 -0.644418 1.221750 27 6 0 3.983770 -0.110222 -0.833638 28 6 0 6.343018 -0.258746 0.652406 29 6 0 5.181408 0.276608 -1.414886 30 6 0 6.368677 0.205272 -0.671806 31 6 0 7.606501 0.602156 -1.264208 32 1 0 -1.530521 -2.008503 1.069790 33 1 0 -0.332804 1.064114 1.200458 34 1 0 -1.767355 0.383380 2.001388 35 1 0 -0.134130 -2.134893 -1.651942 36 1 0 -1.794079 -2.674784 -1.326379 37 1 0 -0.424086 -3.510687 -0.569711 38 1 0 -0.986164 1.226164 -1.277073 39 1 0 -2.686431 0.085480 -2.517367 40 1 0 -5.988632 -1.272233 0.917226 41 1 0 -5.088479 -0.200756 -3.152146 42 1 0 -3.688659 2.036081 2.224214 43 1 0 3.095737 -1.208284 3.239750 44 1 0 -2.901158 4.328369 -1.165346 45 1 0 5.137414 -1.015900 2.241458 46 1 0 3.058490 -0.057211 -1.397232 47 1 0 7.264477 -0.319096 1.222482 48 1 0 5.205229 0.635591 -2.438859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998343 3.469678 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869335 4.597889 6.344511 2.786948 1.350853 8 N 7.094774 4.646823 5.845667 4.734369 2.188120 9 N 9.345097 12.818358 15.677722 9.422715 11.094871 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593679 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826807 14 C 3.952766 4.108484 6.390875 2.830166 4.997110 15 C 1.749107 4.155613 7.835192 2.982811 4.294116 16 C 5.235375 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255715 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884356 3.518424 5.730085 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996803 4.854271 24 C 3.975643 7.624504 11.079230 5.080037 6.605359 25 C 7.016363 5.127490 6.190911 3.986115 2.087604 26 C 4.702530 8.726945 12.394679 6.453919 7.754286 27 C 4.966934 8.028583 10.985259 4.783676 6.667196 28 C 6.076923 9.995601 13.482199 7.370347 8.775880 29 C 6.285607 9.389608 12.192527 5.955127 7.828007 30 C 6.759391 10.295900 13.392909 7.158679 8.811050 31 C 8.183901 11.682309 14.639472 8.382985 10.051278 32 H 2.797330 2.359922 6.093682 3.311259 4.052523 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294184 2.293086 6.379126 3.357398 2.058598 35 H 4.400992 4.957241 6.931044 2.534101 5.181469 36 H 4.822332 3.915584 5.456060 3.126525 5.120290 37 H 3.893469 4.629784 7.088338 3.855409 5.911146 38 H 5.144770 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831817 40 H 6.973469 2.577276 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762169 5.368141 42 H 5.781561 3.095908 5.749312 4.833007 2.128604 43 H 2.449301 6.825608 11.107233 6.073172 6.614042 44 H 7.957866 6.128133 6.627739 4.578198 3.128794 45 H 4.435003 8.714056 12.651614 6.959122 8.009769 46 H 4.893672 7.394512 10.048198 3.847879 5.989553 47 H 6.780416 10.862840 14.484712 8.413559 9.693839 48 H 7.109543 9.857662 12.293329 6.112253 8.126528 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985993 2.255273 0.000000 9 N 7.603058 10.711183 12.827478 0.000000 10 C 3.191603 2.945039 4.383263 10.309137 0.000000 11 C 2.483776 4.438879 5.826066 10.025616 1.556542 12 C 3.573096 2.419698 3.596811 10.387540 1.549800 13 C 4.631684 3.311441 4.126225 11.734240 1.531784 14 C 3.005295 5.365038 6.865400 10.069568 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152961 4.299282 12.859797 2.570127 17 C 5.441037 3.591338 4.417498 12.085589 2.544990 18 C 1.375851 5.983025 7.794586 6.859176 4.382755 19 C 6.832450 5.042663 4.746097 14.147391 3.860714 20 C 6.783383 4.578701 4.852786 13.434780 3.840093 21 C 6.066479 2.199278 1.324192 12.363363 3.507450 22 C 2.315002 6.420990 7.943751 7.767898 4.753211 23 C 7.360997 5.195938 4.987049 14.384776 4.326809 24 C 2.449058 6.710298 8.679663 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835153 4.039446 26 C 3.734860 7.910502 9.800238 4.832241 6.782163 27 C 2.828178 6.497692 8.634071 4.832376 5.531592 28 C 4.870305 8.772925 10.744442 3.509855 7.877359 29 C 4.212288 7.518122 9.688179 3.509777 6.825253 30 C 5.063602 8.600031 10.695741 2.592075 7.898672 31 C 6.457959 9.734893 11.847968 1.163556 9.214953 32 H 3.327949 4.925328 5.933958 10.930083 2.141511 33 H 3.000792 2.717738 4.208930 9.421351 2.165697 34 H 4.024483 3.298884 3.917492 11.051171 2.202775 35 H 2.764638 5.292511 7.051635 9.269156 2.819277 36 H 4.039582 5.460340 6.747685 11.021873 2.763237 37 H 3.251897 6.374498 7.830337 10.137335 3.497068 38 H 3.752818 1.944779 4.033224 9.616980 1.929771 39 H 5.199428 3.494682 4.750360 11.358436 2.709413 40 H 7.576838 5.868043 5.276112 15.006105 4.724208 41 H 7.519014 5.167660 5.455594 13.820984 4.711640 42 H 6.404381 3.227070 2.154261 12.975844 3.908556 43 H 3.358906 7.255878 8.683262 7.738039 5.766290 44 H 7.142581 2.102568 2.149731 12.022052 4.873428 45 H 4.093965 8.330854 10.072219 5.636189 7.082237 46 H 2.452577 5.730501 7.919836 5.653237 4.739979 47 H 5.837039 9.733976 11.647134 3.491236 8.862584 48 H 4.846060 7.647318 9.866610 3.491030 7.150119 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405244 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741202 4.791724 2.440288 4.675346 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401583 22 C 3.912909 4.504474 6.154758 4.781115 2.437214 23 C 5.074498 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529296 6.983053 5.318081 3.578093 25 C 5.570301 3.465799 4.006724 6.469832 6.135946 26 C 6.154060 6.681513 8.288639 6.583234 4.722128 27 C 5.201023 5.765494 6.972089 5.365825 4.116011 28 C 7.344390 7.808632 9.383131 7.655910 5.970321 29 C 6.562650 7.037777 8.237595 6.632551 5.501522 30 C 7.522586 7.966631 9.363551 7.679976 6.298619 31 C 8.895735 9.289452 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745633 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188211 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786484 3.728877 39 H 3.746780 3.881045 2.131243 3.615999 4.907849 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380499 7.007391 42 H 4.969927 2.862366 3.712009 6.238688 5.569140 43 H 4.949628 5.364777 7.153591 5.830674 3.498176 44 H 6.419470 4.448547 4.798758 7.183266 6.978248 45 H 6.339675 6.867839 8.570205 6.883631 4.849126 46 H 4.547515 5.151170 6.112414 4.616008 3.709423 47 H 8.285637 8.720271 10.375142 8.627890 6.868226 48 H 7.027984 7.465689 8.477385 6.967891 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385837 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089833 6.841512 4.148239 4.709331 22 C 6.649001 7.243416 1.373384 8.011915 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604021 4.079882 7.280062 5.199187 4.727980 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461376 2.478636 9.351268 8.836000 28 C 10.293575 10.057478 3.777462 11.650049 11.440360 29 C 9.370671 8.620124 3.758613 10.647351 9.980390 30 C 10.414932 9.856683 4.267142 11.732210 11.231222 31 C 11.754553 11.065541 5.695635 13.054883 12.427132 32 H 2.755085 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908919 4.160679 4.715590 4.188679 5.155362 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360702 2.987450 5.339866 4.147661 3.837843 37 H 4.551792 4.617568 4.323276 5.521052 5.573453 38 H 3.982395 2.865562 4.858827 5.029501 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349416 4.590760 7.111391 3.981790 5.089633 43 H 7.567871 8.279258 2.219743 8.922562 9.548815 44 H 5.484774 4.604830 7.995157 5.959452 5.139299 45 H 9.246096 9.484363 2.740921 10.618366 10.833924 46 H 7.275667 6.488782 2.666218 8.526387 7.851499 47 H 11.234816 11.094563 4.655227 12.601140 12.476837 48 H 9.698068 8.689642 4.628241 10.916137 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854914 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861811 2.536286 9.745705 0.000000 25 C 2.089931 7.649978 5.229857 8.001259 0.000000 26 C 8.957699 3.029717 11.059422 1.403645 9.170267 27 C 7.985547 3.768273 9.670438 1.403644 7.770436 28 C 10.005095 4.411366 12.148636 2.425168 10.005892 29 C 9.141646 4.951327 10.893002 2.426062 8.735231 30 C 10.090845 5.212434 12.076348 2.799646 9.810679 31 C 11.326363 6.617250 13.335694 4.228164 10.896774 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775667 6.101185 4.633287 3.890035 34 H 2.645670 4.499188 5.139087 5.983982 4.132650 35 H 6.305121 4.871857 5.718631 4.864517 6.452272 36 H 5.961850 5.803149 4.322498 6.375427 6.415714 37 H 6.876343 4.697584 5.948792 5.370088 7.496953 38 H 3.670770 5.579727 5.075586 5.537400 3.128681 39 H 4.553374 7.206799 3.374950 7.310342 4.101760 40 H 4.639061 8.531360 2.164118 9.965967 5.934228 41 H 5.518945 9.390368 2.146771 9.746293 5.202789 42 H 1.080768 6.923832 4.803596 8.249629 3.149825 43 H 7.585356 1.081207 9.808475 2.945825 8.443668 44 H 3.135294 8.478606 5.778514 8.579544 1.081222 45 H 9.136146 2.738346 11.322840 2.164599 9.573176 46 H 7.327868 4.029266 8.749330 2.148207 7.003594 47 H 10.887700 5.076324 13.148822 3.409846 10.947964 48 H 9.444334 5.892908 11.028000 3.411110 8.809221 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513012 8.386375 33 H 5.733303 4.914206 6.827658 6.153594 7.010908 34 H 7.026757 6.430898 8.246832 7.743877 8.565787 35 H 6.188354 4.661117 7.126247 5.841787 6.980225 36 H 7.661354 6.340608 8.715801 7.574693 8.680655 37 H 6.510263 5.573331 7.606733 6.817587 7.743411 38 H 6.875513 5.165540 7.723002 6.241762 7.449983 39 H 8.704382 6.882210 9.575850 7.947005 9.242047 40 H 11.150453 10.191398 12.376061 11.515531 12.546359 41 H 11.133235 9.364260 12.048117 10.426722 11.729594 42 H 9.280876 8.533653 10.410157 9.747661 10.624914 43 H 2.927311 4.311245 4.259202 5.312303 5.292500 44 H 9.751233 8.198375 10.478581 9.044718 10.157429 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325896 3.300390 0.000000 34 H 9.928805 2.577803 1.778433 0.000000 35 H 8.219437 3.061651 4.290606 4.728207 0.000000 36 H 9.955557 2.501003 4.743372 4.519636 1.775642 37 H 9.049206 2.483690 4.906183 4.855788 1.774291 38 H 8.615303 4.033257 2.567352 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491885 40 H 13.896029 4.521075 6.125939 4.662149 6.451356 41 H 12.859685 5.809626 6.569741 6.158732 5.526036 42 H 11.908227 4.727464 3.640681 2.544107 6.712398 43 H 6.626487 5.172170 4.591013 5.264656 5.934585 44 H 11.149231 6.857874 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944192 7.049217 6.648299 46 H 4.597485 5.563521 4.416586 5.918912 3.817651 47 H 2.673820 8.957086 7.722203 9.092533 8.142408 48 H 2.673393 8.041902 6.640638 8.270207 6.066595 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135889 4.673755 2.393825 0.000000 40 H 4.959353 6.179468 6.006797 4.954225 0.000000 41 H 4.506364 6.275442 4.730855 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224164 4.235922 43 H 6.849121 5.674699 6.556687 8.261458 9.376778 44 H 7.091947 8.242662 3.647378 4.458270 6.725797 45 H 7.970380 6.712445 7.409798 9.223449 11.207506 46 H 5.513995 4.973894 4.245081 5.854842 9.417187 47 H 9.700690 8.515410 8.758348 10.638173 13.290844 48 H 7.822181 7.237025 6.327075 7.911200 11.840845 41 42 43 44 45 41 H 0.000000 42 H 5.989005 0.000000 43 H 10.433257 7.588494 0.000000 44 H 5.407838 4.166997 9.274813 0.000000 45 H 11.589837 9.338868 2.280799 10.236512 0.000000 46 H 8.335073 7.938562 4.777862 7.403006 4.298962 47 H 13.105224 11.248178 4.715762 11.429820 2.459318 48 H 10.352231 10.139372 6.332175 8.998442 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820705765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278162238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2412 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2242 2138. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 3 cycles NFock= 3 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 0.000001307 -0.000001836 -0.000001441 2 9 0.000000874 -0.000001241 0.000001044 3 9 -0.000000669 0.000000870 0.000002769 4 8 -0.000000545 0.000000826 0.000000618 5 7 0.000000355 -0.000000678 0.000002395 6 7 0.000000141 -0.000000181 -0.000001445 7 7 -0.000000046 0.000000262 0.000002775 8 7 0.000000356 -0.000000475 0.000004230 9 7 -0.000000814 0.000001289 -0.000003511 10 6 -0.000000045 0.000000021 0.000000569 11 6 0.000000154 -0.000000175 -0.000000594 12 6 0.000000499 -0.000000752 0.000001215 13 6 -0.000000262 0.000000259 0.000001211 14 6 -0.000000372 0.000000543 -0.000001311 15 6 0.000000473 -0.000000576 -0.000001126 16 6 0.000000224 -0.000000380 0.000001348 17 6 -0.000000843 0.000001115 0.000001542 18 6 0.000000503 -0.000000769 -0.000001912 19 6 0.000000178 -0.000000203 0.000001967 20 6 -0.000000995 0.000001351 0.000002062 21 6 0.000000557 -0.000000886 0.000003180 22 6 0.000001174 -0.000001509 -0.000001923 23 6 -0.000000600 0.000000685 0.000002215 24 6 0.000000272 -0.000000286 -0.000002237 25 6 -0.000000436 0.000000133 0.000003730 26 6 0.000000666 -0.000000745 -0.000002850 27 6 -0.000000373 0.000000630 -0.000002052 28 6 0.000000334 -0.000000333 -0.000003228 29 6 -0.000000617 0.000000990 -0.000002240 30 6 -0.000000276 0.000000550 -0.000002938 31 6 -0.000000757 0.000000891 -0.000003144 32 1 0.000000562 -0.000000752 -0.000000590 33 1 0.000000571 -0.000000816 0.000000896 34 1 0.000000973 -0.000001387 0.000001125 35 1 -0.000000753 0.000001084 -0.000001332 36 1 -0.000000578 0.000000850 -0.000000888 37 1 -0.000000216 0.000000368 -0.000002110 38 1 -0.000000609 0.000000808 0.000001331 39 1 -0.000001205 0.000001625 0.000001379 40 1 0.000000457 -0.000000719 0.000002049 41 1 -0.000001513 0.000002021 0.000002327 42 1 0.000001069 -0.000001542 0.000003135 43 1 0.000001587 -0.000002124 -0.000002257 44 1 -0.000000597 0.000000713 0.000004322 45 1 0.000001094 -0.000001420 -0.000003111 46 1 -0.000000662 0.000000945 -0.000001476 47 1 0.000000584 -0.000000714 -0.000003671 48 1 -0.000001180 0.000001673 -0.000002047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004322 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000029 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 2.46D-11 DEPred=-1.59D-12 R=-1.54D+01 Trust test=-1.54D+01 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00242 0.00357 0.00374 0.00645 Eigenvalues --- 0.00714 0.01035 0.01268 0.01425 0.01537 Eigenvalues --- 0.01813 0.01891 0.01920 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02167 0.02169 Eigenvalues --- 0.02183 0.02197 0.02203 0.02206 0.02222 Eigenvalues --- 0.02242 0.02245 0.02256 0.02268 0.02426 Eigenvalues --- 0.02479 0.02512 0.02796 0.03479 0.04068 Eigenvalues --- 0.04915 0.05122 0.05413 0.05618 0.05642 Eigenvalues --- 0.05680 0.05905 0.06313 0.06711 0.06790 Eigenvalues --- 0.07866 0.08541 0.08569 0.09161 0.12764 Eigenvalues --- 0.14435 0.15399 0.15657 0.15954 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16011 Eigenvalues --- 0.16056 0.16104 0.16249 0.16337 0.17210 Eigenvalues --- 0.17689 0.19418 0.20515 0.21773 0.22129 Eigenvalues --- 0.22567 0.22775 0.23184 0.23918 0.24112 Eigenvalues --- 0.24480 0.24620 0.24968 0.25001 0.25058 Eigenvalues --- 0.25314 0.25732 0.25873 0.26539 0.27472 Eigenvalues --- 0.28045 0.28685 0.30240 0.31894 0.32174 Eigenvalues --- 0.33212 0.33706 0.34269 0.34451 0.34462 Eigenvalues --- 0.34594 0.34664 0.34907 0.35251 0.35345 Eigenvalues --- 0.35355 0.35412 0.35463 0.35516 0.35567 Eigenvalues --- 0.35595 0.35895 0.35958 0.36225 0.36310 Eigenvalues --- 0.37117 0.40775 0.41571 0.42327 0.42489 Eigenvalues --- 0.43109 0.44491 0.44854 0.45423 0.46282 Eigenvalues --- 0.46537 0.46750 0.47301 0.47436 0.47686 Eigenvalues --- 0.49035 0.49640 0.49735 0.50555 0.52091 Eigenvalues --- 0.52900 0.53741 0.55639 0.56340 0.61662 Eigenvalues --- 0.64565 0.67233 1.25973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.07573124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13879119D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 0.00000 0.00000 -0.00000 -0.00000 3.23608 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 -0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 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2.08190 A40 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 -0.00000 0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 0.00000 0.00000 -0.00000 -0.00000 2.00216 A46 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 -0.00000 0.00000 0.00000 0.00000 2.20608 A48 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12222 0.00000 0.00000 -0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10880 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09270 A78 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09588 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12673 0.00000 0.00000 0.00001 0.00001 -3.12673 D3 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.12628 -0.00000 0.00000 0.00001 0.00001 3.12628 D5 -2.85343 0.00000 0.00000 -0.00000 -0.00000 -2.85343 D6 -0.76882 -0.00000 0.00000 -0.00000 -0.00000 -0.76882 D7 1.34083 -0.00000 0.00000 -0.00001 -0.00001 1.34082 D8 3.00632 -0.00000 0.00000 -0.00001 -0.00001 3.00631 D9 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D10 -1.01139 -0.00000 0.00000 -0.00000 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1.20534 -0.00000 0.00000 0.00000 0.00000 1.20535 D48 -3.05774 0.00000 0.00000 -0.00000 -0.00000 -3.05775 D49 0.07229 0.00000 0.00000 -0.00000 -0.00000 0.07229 D50 1.15497 -0.00000 0.00000 -0.00000 -0.00000 1.15497 D51 -1.99818 -0.00000 0.00000 -0.00000 -0.00000 -1.99818 D52 -0.95657 0.00000 0.00000 -0.00000 -0.00000 -0.95657 D53 2.17346 0.00000 0.00000 -0.00000 -0.00000 2.17346 D54 1.11575 -0.00000 0.00000 -0.00000 -0.00000 1.11575 D55 -0.98286 -0.00000 0.00000 -0.00000 -0.00000 -0.98286 D56 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 0.00000 0.00000 -0.00000 -0.00000 -1.05378 D58 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D59 1.03862 0.00000 0.00000 -0.00000 -0.00000 1.03862 D60 -3.12183 -0.00000 0.00000 -0.00000 -0.00000 -3.12183 D61 1.06274 -0.00000 0.00000 -0.00000 -0.00000 1.06274 D62 -1.02943 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87884 -0.00000 0.00000 -0.00003 -0.00003 1.87881 D64 -1.25189 -0.00000 0.00000 -0.00003 -0.00003 -1.25191 D65 -2.23780 -0.00000 0.00000 -0.00003 -0.00003 -2.23783 D66 0.91466 -0.00000 0.00000 -0.00003 -0.00003 0.91463 D67 -0.15565 -0.00000 0.00000 -0.00003 -0.00003 -0.15568 D68 2.99681 -0.00000 0.00000 -0.00003 -0.00003 2.99678 D69 -0.00755 -0.00000 0.00000 0.00000 0.00000 -0.00755 D70 3.12603 -0.00000 0.00000 0.00000 0.00000 3.12603 D71 -3.13803 -0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00445 -0.00000 0.00000 0.00000 0.00000 -0.00445 D73 -3.12823 0.00000 0.00000 -0.00000 -0.00000 -3.12823 D74 0.01991 0.00000 0.00000 -0.00000 -0.00000 0.01991 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13255 0.00000 0.00000 -0.00000 -0.00000 -3.13255 D77 3.13664 0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00260 0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D82 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D83 3.13574 -0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 0.00000 0.00000 -0.00001 -0.00001 -3.12651 D87 3.13058 0.00000 0.00000 0.00001 0.00001 3.13059 D88 0.00116 -0.00000 0.00000 -0.00000 -0.00000 0.00116 D89 -2.96829 -0.00000 0.00000 -0.00007 -0.00007 -2.96836 D90 0.17531 -0.00000 0.00000 -0.00007 -0.00007 0.17524 D91 0.18776 -0.00000 0.00000 -0.00008 -0.00008 0.18768 D92 -2.95183 -0.00000 0.00000 -0.00008 -0.00008 -2.95191 D93 -3.14080 -0.00000 0.00000 0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 -0.00001 -0.00001 0.02227 D103 0.00778 0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12132 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00441 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D111 3.12502 0.00000 0.00000 0.00001 0.00001 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.875749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631647 2.627291 2 9 0 -3.562811 -1.020825 1.750571 3 9 0 -6.953360 -0.906725 -1.482052 4 8 0 -0.769931 0.276695 -1.202627 5 7 0 -2.140134 1.986264 0.764649 6 7 0 1.556673 -1.067901 0.257497 7 7 0 -1.856172 2.696948 -0.348499 8 7 0 -3.727652 3.486258 0.631710 9 7 0 8.614665 0.925623 -1.746768 10 6 0 -1.498097 -0.215758 -0.101155 11 6 0 -0.872851 -1.581947 0.305560 12 6 0 -1.383137 0.793854 1.069037 13 6 0 -2.971800 -0.418673 -0.466375 14 6 0 -0.802198 -2.535779 -0.888275 15 6 0 0.489655 -1.405081 0.914490 16 6 0 -3.934390 -0.804876 0.467146 17 6 0 -3.417714 -0.206962 -1.772073 18 6 0 2.656363 -0.963607 1.077724 19 6 0 -5.274431 -0.975591 0.157811 20 6 0 -4.752161 -0.367016 -2.134503 21 6 0 -3.262391 2.458886 1.325627 22 6 0 2.412401 -1.232651 2.402216 23 6 0 -5.660127 -0.748948 -1.156849 24 6 0 3.943586 -0.572026 0.491248 25 6 0 -2.837023 3.584899 -0.382871 26 6 0 5.139964 -0.644327 1.221775 27 6 0 3.983798 -0.110331 -0.833682 28 6 0 6.343018 -0.258677 0.652425 29 6 0 5.181440 0.276476 -1.414937 30 6 0 6.368695 0.205229 -0.671827 31 6 0 7.606523 0.602090 -1.264236 32 1 0 -1.530512 -2.008503 1.069777 33 1 0 -0.332825 1.064121 1.200495 34 1 0 -1.767372 0.383361 2.001408 35 1 0 -0.134121 -2.134847 -1.651958 36 1 0 -1.794066 -2.674755 -1.326399 37 1 0 -0.424065 -3.510657 -0.569744 38 1 0 -0.986169 1.226203 -1.277035 39 1 0 -2.686418 0.085530 -2.517360 40 1 0 -5.988631 -1.272269 0.917187 41 1 0 -5.088459 -0.200714 -3.152159 42 1 0 -3.688704 2.036026 2.224240 43 1 0 3.095733 -1.208243 3.239753 44 1 0 -2.901207 4.328379 -1.165278 45 1 0 5.137398 -1.015717 2.241517 46 1 0 3.058529 -0.057388 -1.397300 47 1 0 7.264465 -0.318955 1.222526 48 1 0 5.205275 0.635373 -2.438940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771794 4.686011 0.000000 4 O 4.545099 4.266745 6.301853 0.000000 5 N 4.998311 3.469674 6.048488 2.944531 0.000000 6 N 2.562163 5.332973 8.687501 3.058266 4.821981 7 N 5.869302 4.597885 6.344504 2.786948 1.350853 8 N 7.094744 4.646808 5.845639 4.734364 2.188120 9 N 9.345100 12.818384 15.677723 9.422731 11.094948 10 C 3.815596 2.887917 5.669586 1.409247 2.451679 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593649 2.916938 6.358256 2.409136 1.444832 13 C 4.998594 2.372074 4.137948 2.423598 2.826803 14 C 3.952779 4.108476 6.390867 2.830171 4.997110 15 C 1.749108 4.155619 7.835193 2.982803 4.294120 16 C 5.235373 1.353471 3.594987 3.737879 3.331416 17 C 6.233543 3.618349 3.615878 2.751171 3.588511 18 C 2.536676 6.255727 9.944972 4.298586 5.639693 19 C 6.555262 2.338499 2.347913 4.869243 4.354843 20 C 7.394849 4.115316 2.358444 4.140158 4.556940 21 C 5.884328 3.518411 5.730066 4.167300 1.340720 22 C 1.712462 6.014371 10.144518 5.039867 5.811076 23 C 7.506469 3.595240 1.342796 4.996805 4.854266 24 C 3.975644 7.624520 11.079231 5.080038 6.605395 25 C 7.016331 5.127479 6.190890 3.986112 2.087604 26 C 4.702530 8.726950 12.394677 6.453903 7.754276 27 C 4.966937 8.028615 10.985265 4.783707 6.667302 28 C 6.076924 9.995611 13.482196 7.370338 8.775888 29 C 6.285611 9.389641 12.192532 5.955157 7.828117 30 C 6.759394 10.295923 13.392911 7.158690 8.811113 31 C 8.183903 11.682334 14.639472 8.382998 10.051349 32 H 2.797334 2.359922 6.093688 3.311259 4.052519 33 H 3.240727 3.883606 7.410248 2.566340 2.075253 34 H 3.294157 2.293088 6.379129 3.357396 2.058598 35 H 4.401004 4.957233 6.931030 2.534105 5.181470 36 H 4.822343 3.915570 5.456050 3.126535 5.120288 37 H 3.893493 4.629779 7.088333 3.855411 5.911146 38 H 5.144742 4.566685 6.340251 0.976658 2.465319 39 H 6.427295 4.495255 4.501469 2.331949 3.831814 40 H 6.973474 2.577277 2.611642 5.841894 5.045022 41 H 8.347548 5.199707 2.601070 4.762171 5.368136 42 H 5.781535 3.095892 5.749293 4.833002 2.128603 43 H 2.449299 6.825613 11.107234 6.073150 6.614024 44 H 7.957834 6.128122 6.627714 4.578196 3.128794 45 H 4.435002 8.714051 12.651611 6.959095 8.009712 46 H 4.893675 7.394555 10.048208 3.847937 5.989710 47 H 6.780415 10.862843 14.484708 8.413542 9.693821 48 H 7.109547 9.857704 12.293336 6.112300 8.126679 6 7 8 9 10 6 N 0.000000 7 N 5.117502 0.000000 8 N 6.986021 2.255273 0.000000 9 N 7.603057 10.711264 12.827580 0.000000 10 C 3.191614 2.945038 4.383255 10.309159 0.000000 11 C 2.483776 4.438880 5.826059 10.025614 1.556542 12 C 3.573123 2.419698 3.596811 10.387597 1.549800 13 C 4.631690 3.311437 4.126208 11.734254 1.531783 14 C 3.005284 5.365039 6.865389 10.069540 2.546828 15 C 1.297635 4.891287 6.464584 8.861731 2.529266 16 C 5.501355 4.152956 4.299263 12.859815 2.570126 17 C 5.441038 3.591332 4.417478 12.085592 2.544990 18 C 1.375851 5.983038 7.794605 6.859177 4.382758 19 C 6.832455 5.042657 4.746073 14.147404 3.860714 20 C 6.783383 4.578694 4.852760 13.434779 3.840093 21 C 6.066507 2.199278 1.324191 12.363453 3.507443 22 C 2.315001 6.420973 7.943742 7.767902 4.753202 23 C 7.360999 5.195932 4.987022 14.384780 4.326809 24 C 2.449058 6.710332 8.679705 5.391721 5.485415 25 C 6.431421 1.323521 1.353634 11.835250 4.039440 26 C 3.734865 7.910486 9.800230 4.832240 6.782158 27 C 2.828170 6.497805 8.634193 4.832376 5.531626 28 C 4.870309 8.772929 10.744457 3.509854 7.877360 29 C 4.212282 7.518242 9.688312 3.509778 6.825286 30 C 5.063601 8.600095 10.695820 2.592075 7.898690 31 C 6.457958 9.734968 11.848061 1.163556 9.214973 32 H 3.327948 4.925326 5.933948 10.930080 2.141511 33 H 3.000827 2.717737 4.208933 9.421418 2.165697 34 H 4.024508 3.298884 3.917492 11.051226 2.202776 35 H 2.764630 5.292514 7.051626 9.269128 2.819277 36 H 4.039574 5.460342 6.747669 11.021847 2.763239 37 H 3.251878 6.374499 7.830326 10.137288 3.497068 38 H 3.752832 1.944781 4.033222 9.617018 1.929770 39 H 5.199428 3.494677 4.750343 11.358436 2.709414 40 H 7.576844 5.868037 5.276088 15.006121 4.724207 41 H 7.519012 5.167652 5.455568 13.820976 4.711640 42 H 6.404406 3.227069 2.154261 12.975932 3.908549 43 H 3.358906 7.255855 8.683249 7.738049 5.766279 44 H 7.142606 2.102568 2.149731 12.022155 4.873423 45 H 4.093977 8.330791 10.072158 5.636187 7.082220 46 H 2.452562 5.730675 7.920010 5.653238 4.740033 47 H 5.837044 9.733951 11.647117 3.491235 8.862577 48 H 4.846051 7.647488 9.866794 3.491030 7.150165 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905767 3.060606 0.000000 15 C 1.502832 2.892499 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395419 3.826724 4.486930 17 C 3.561386 3.634975 1.395890 3.611843 4.890874 18 C 3.665233 4.405259 5.861520 4.277677 2.217243 19 C 4.445605 4.370748 2.449873 4.850706 5.829384 20 C 4.741203 4.791723 2.440288 4.675342 6.152282 21 C 4.804037 2.523839 3.402361 5.991710 5.401585 22 C 3.912909 4.504464 6.154754 4.781121 2.437214 23 C 5.074499 5.062357 2.795164 5.183085 6.522330 24 C 4.924681 5.529326 6.983059 5.318071 3.578093 25 C 5.570297 3.465798 4.006710 6.469826 6.135946 26 C 6.154066 6.681507 8.288636 6.583251 4.722133 27 C 5.201016 5.765577 6.972111 5.365775 4.116007 28 C 7.344394 7.808640 9.383131 7.655917 5.970324 29 C 6.562643 7.037861 8.237616 6.632502 5.501519 30 C 7.522584 7.966679 9.363563 7.679953 6.298619 31 C 8.895733 9.289506 10.657366 8.982993 7.708786 32 H 1.094758 2.806230 2.639060 2.154629 2.114074 33 H 2.845033 1.092465 3.455622 4.188383 2.618249 34 H 2.745634 1.088787 2.860744 4.219384 3.078000 35 H 2.164092 4.188215 3.521829 1.091002 2.740130 36 H 2.169367 4.235354 2.686374 1.093191 3.442243 37 H 2.165061 4.704704 4.007743 1.093085 2.733366 38 H 3.225392 2.418380 2.702871 3.786487 3.728873 39 H 3.746782 3.881045 2.131244 3.616001 4.907846 40 H 5.161511 5.050000 3.426973 5.635179 6.479648 41 H 5.624498 5.704128 3.426542 5.380495 7.007389 42 H 4.969919 2.862364 3.711995 6.238675 5.569143 43 H 4.949627 5.364763 7.153584 5.830681 3.498176 44 H 6.419466 4.448547 4.798744 7.183260 6.978248 45 H 6.339688 6.867797 8.570194 6.883675 4.849135 46 H 4.547500 5.151294 6.112447 4.615922 3.709415 47 H 8.285643 8.720259 10.375136 8.627911 6.868231 48 H 7.027973 7.465801 8.477416 6.967819 6.135635 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620878 6.751908 0.000000 19 C 1.385836 2.786152 7.983976 0.000000 20 C 2.762074 1.392021 8.096947 2.428545 0.000000 21 C 3.441035 4.089819 6.841532 4.148221 4.709314 22 C 6.649003 7.243408 1.373384 8.011917 8.524206 23 C 2.370371 2.387607 8.614140 1.388690 1.387834 24 C 7.881453 7.710034 1.467730 9.232870 9.085846 25 C 4.604006 4.079864 7.280078 5.199170 4.727959 26 C 9.107093 9.076798 2.508179 10.473843 10.449671 27 C 8.054331 7.461387 2.478636 9.351285 8.836006 28 C 10.293579 10.057472 3.777463 11.650053 11.440353 29 C 9.370695 8.620134 3.758614 10.647368 9.980395 30 C 10.414947 9.856685 4.267143 11.732221 11.231220 31 C 11.754569 11.065544 5.695635 13.054894 12.427131 32 H 2.755089 3.857875 4.315297 3.989427 4.831243 33 H 4.123375 4.468596 3.614139 5.446750 5.718470 34 H 2.908923 4.160681 4.715607 4.188683 5.155365 35 H 4.549887 3.809613 4.075508 5.571528 4.968336 36 H 3.360690 2.987451 5.339864 4.147648 3.837840 37 H 4.551788 4.617568 4.323269 5.521046 5.573452 38 H 3.982393 2.865560 4.858827 5.029500 4.178072 39 H 3.355225 1.084342 6.524617 3.870443 2.149109 40 H 2.154275 3.869964 8.651992 1.083860 3.414843 41 H 3.846591 2.167041 8.857549 3.404544 1.084609 42 H 3.349398 4.590746 7.111412 3.981771 5.089616 43 H 7.567872 8.279249 2.219744 8.922564 9.548808 44 H 5.484759 4.604812 7.995171 5.959434 5.139276 45 H 9.246090 9.484352 2.740924 10.618363 10.833916 46 H 7.275700 6.488802 2.666217 8.526411 7.851510 47 H 11.234815 11.094553 4.655228 12.601139 12.476828 48 H 9.698099 8.689659 4.628241 10.916160 10.012392 21 22 23 24 25 21 C 0.000000 22 C 6.854907 0.000000 23 C 4.711903 8.835532 0.000000 24 C 7.861852 2.536287 9.745708 0.000000 25 C 2.089931 7.649964 5.229837 8.001298 0.000000 26 C 8.957694 3.029714 11.059420 1.403645 9.170254 27 C 7.985659 3.768279 9.670448 1.403644 7.770557 28 C 10.005110 4.411366 12.148635 2.425168 10.005901 29 C 9.141766 4.951333 10.893011 2.426063 8.735364 30 C 10.090917 5.212437 12.076351 2.799647 9.810754 31 C 11.326445 6.617254 13.335698 4.228165 10.896862 32 H 4.798170 4.233663 4.857784 5.688928 5.924805 33 H 3.247058 3.775653 6.101184 4.633324 3.890036 34 H 2.645669 4.499182 5.139091 5.984011 4.132649 35 H 6.305115 4.871864 5.718618 4.864507 6.452268 36 H 5.961836 5.803154 4.322489 6.375418 6.415705 37 H 6.876334 4.697595 5.948788 5.370068 7.496947 38 H 3.670768 5.579707 5.075584 5.537412 3.128679 39 H 4.553363 7.206787 3.374950 7.310338 4.101744 40 H 4.639044 8.531367 2.164118 9.965977 5.934212 41 H 5.518928 9.390361 2.146771 9.746287 5.202767 42 H 1.080768 6.923829 4.803578 8.249670 3.149825 43 H 7.585345 1.081207 9.808474 2.945829 8.443649 44 H 3.135293 8.478590 5.778491 8.579583 1.081222 45 H 9.136092 2.738338 11.322836 2.164600 9.573112 46 H 7.328028 4.029274 8.749345 2.148206 7.003774 47 H 10.887687 5.076321 13.148817 3.409846 10.947942 48 H 9.444497 5.892916 11.028013 3.411110 8.809409 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792210 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810236 6.134641 8.076419 7.513004 8.386373 33 H 5.733294 4.914310 6.827668 6.153697 7.010966 34 H 7.026753 6.430974 8.246842 7.743955 8.565834 35 H 6.188373 4.661062 7.126256 5.841733 6.980203 36 H 7.661370 6.340563 8.715807 7.574647 8.680635 37 H 6.510284 5.573252 7.606739 6.817508 7.743372 38 H 6.875496 5.165603 7.722996 6.241827 7.450013 39 H 8.704371 6.882217 9.575841 7.947011 9.242045 40 H 11.150458 10.191417 12.376067 11.515551 12.546373 41 H 11.133226 9.364259 12.048107 10.426719 11.729587 42 H 9.280873 8.533758 10.410173 9.747774 10.624984 43 H 2.927305 4.311258 4.259202 5.312317 5.292508 44 H 9.751218 8.198500 10.478589 9.044857 10.157507 45 H 1.085269 3.406958 2.133505 3.878319 3.390335 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878496 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785101 0.000000 33 H 8.325960 3.300388 0.000000 34 H 9.928856 2.577800 1.778433 0.000000 35 H 8.219411 3.061651 4.290614 4.728209 0.000000 36 H 9.955533 2.501002 4.743375 4.519633 1.775642 37 H 9.049163 2.483691 4.906187 4.855788 1.774290 38 H 8.615337 4.033256 2.567349 3.474025 3.487580 39 H 10.381801 4.311455 4.507714 4.620889 3.491879 40 H 13.896044 4.521079 6.125939 4.662153 6.451344 41 H 12.859678 5.809633 6.569738 6.158735 5.526024 42 H 11.908308 4.727452 3.640684 2.544106 6.712388 43 H 6.626496 5.172171 4.590993 5.264646 5.934593 44 H 11.149324 6.857868 4.780047 5.184270 7.047476 45 H 4.583031 6.842486 5.944139 7.049179 6.648346 46 H 4.597485 5.563507 4.416741 5.919020 3.817551 47 H 2.673819 8.957093 7.722188 9.092524 8.142431 48 H 2.673393 8.041890 6.640773 8.270309 6.066515 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984044 4.822247 0.000000 39 H 3.135897 4.673757 2.393823 0.000000 40 H 4.959338 6.179462 6.006796 4.954225 0.000000 41 H 4.506363 6.275441 4.730852 2.500941 4.303268 42 H 6.195817 7.016403 4.496491 5.224154 4.235902 43 H 6.849127 5.674713 6.556663 8.261445 9.376785 44 H 7.091939 8.242656 3.647376 4.458254 6.725779 45 H 7.970421 6.712509 7.409756 9.223435 11.207506 46 H 5.513919 4.973768 4.245192 5.854859 9.417213 47 H 9.700710 8.515438 8.758326 10.638159 13.290846 48 H 7.822113 7.236914 6.327170 7.911213 11.840871 41 42 43 44 45 41 H 0.000000 42 H 5.988989 0.000000 43 H 10.433248 7.588487 0.000000 44 H 5.407813 4.166997 9.274792 0.000000 45 H 11.589828 9.338818 2.280776 10.236444 0.000000 46 H 8.335075 7.938708 4.777877 7.403191 4.298962 47 H 13.105212 11.248168 4.715757 11.429795 2.459316 48 H 10.352231 10.139524 6.332191 8.998642 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865701 0.0627915 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819924666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277380480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3487. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3065 378. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001165 -0.000001740 -0.000001543 2 9 0.000000759 -0.000001258 0.000001001 3 9 -0.000000820 0.000000847 0.000002737 4 8 -0.000000560 0.000000688 0.000000286 5 7 0.000000271 -0.000000668 0.000002525 6 7 0.000000196 -0.000000118 -0.000001351 7 7 -0.000000219 0.000000117 0.000002643 8 7 0.000000388 -0.000000350 0.000003919 9 7 -0.000000876 0.000001291 -0.000003492 10 6 0.000000033 -0.000000080 0.000000859 11 6 0.000000204 -0.000000200 -0.000000651 12 6 0.000000654 -0.000000600 0.000001229 13 6 -0.000000185 0.000000246 0.000000929 14 6 -0.000000422 0.000000473 -0.000001248 15 6 0.000000532 -0.000000639 -0.000000971 16 6 0.000000214 -0.000000454 0.000001644 17 6 -0.000000878 0.000001111 0.000001461 18 6 0.000000364 -0.000000698 -0.000001948 19 6 0.000000061 -0.000000191 0.000001901 20 6 -0.000001117 0.000001309 0.000002108 21 6 0.000000851 -0.000001095 0.000003224 22 6 0.000001243 -0.000001661 -0.000001871 23 6 -0.000000263 0.000000761 0.000002197 24 6 0.000000324 -0.000000277 -0.000002261 25 6 -0.000000489 0.000000389 0.000004006 26 6 0.000000794 -0.000000731 -0.000002860 27 6 -0.000000431 0.000000669 -0.000002158 28 6 0.000000220 -0.000000448 -0.000003122 29 6 -0.000000640 0.000001004 -0.000002150 30 6 -0.000000264 0.000000583 -0.000003005 31 6 -0.000000685 0.000000911 -0.000003180 32 1 0.000000569 -0.000000744 -0.000000572 33 1 0.000000521 -0.000000773 0.000000933 34 1 0.000000919 -0.000001429 0.000001093 35 1 -0.000000716 0.000001140 -0.000001353 36 1 -0.000000586 0.000000853 -0.000000891 37 1 -0.000000226 0.000000397 -0.000002123 38 1 -0.000000603 0.000000879 0.000001358 39 1 -0.000001155 0.000001613 0.000001432 40 1 0.000000488 -0.000000719 0.000002096 41 1 -0.000001515 0.000002016 0.000002335 42 1 0.000000967 -0.000001495 0.000003163 43 1 0.000001657 -0.000002120 -0.000002310 44 1 -0.000000599 0.000000702 0.000004307 45 1 0.000001080 -0.000001484 -0.000003118 46 1 -0.000000626 0.000000997 -0.000001466 47 1 0.000000614 -0.000000749 -0.000003659 48 1 -0.000001213 0.000001727 -0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004307 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000069 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= 1.45D-10 DEPred=-1.88D-11 R=-7.73D+00 Trust test=-7.73D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00270 0.00336 0.00377 0.00641 Eigenvalues --- 0.00717 0.01031 0.01235 0.01434 0.01536 Eigenvalues --- 0.01813 0.01893 0.01916 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02166 0.02169 Eigenvalues --- 0.02183 0.02197 0.02203 0.02206 0.02222 Eigenvalues --- 0.02243 0.02246 0.02256 0.02269 0.02424 Eigenvalues --- 0.02479 0.02512 0.02792 0.03512 0.04062 Eigenvalues --- 0.04912 0.05104 0.05404 0.05616 0.05641 Eigenvalues --- 0.05681 0.05905 0.06302 0.06708 0.06806 Eigenvalues --- 0.07882 0.08504 0.08575 0.09150 0.12756 Eigenvalues --- 0.14216 0.15344 0.15645 0.15954 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16059 0.16106 0.16223 0.16333 0.17220 Eigenvalues --- 0.17688 0.19488 0.20523 0.21664 0.22134 Eigenvalues --- 0.22534 0.22769 0.23177 0.23945 0.24103 Eigenvalues --- 0.24457 0.24609 0.24966 0.25002 0.25054 Eigenvalues --- 0.25313 0.25712 0.25853 0.26561 0.27438 Eigenvalues --- 0.28048 0.28693 0.30240 0.31825 0.32088 Eigenvalues --- 0.33190 0.33698 0.34265 0.34450 0.34454 Eigenvalues --- 0.34564 0.34668 0.34905 0.35218 0.35344 Eigenvalues --- 0.35356 0.35397 0.35454 0.35516 0.35557 Eigenvalues --- 0.35593 0.35894 0.35952 0.36199 0.36304 Eigenvalues --- 0.37048 0.40804 0.41575 0.42329 0.42507 Eigenvalues --- 0.43106 0.44447 0.44866 0.45390 0.46238 Eigenvalues --- 0.46528 0.46576 0.47259 0.47430 0.47671 Eigenvalues --- 0.49034 0.49604 0.49679 0.49723 0.52082 Eigenvalues --- 0.52911 0.53716 0.55582 0.56309 0.61552 Eigenvalues --- 0.64334 0.67203 1.26012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.70049437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33867 0.66133 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23608 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 -0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 -0.00000 0.00000 -0.00000 2.59532 R33 2.77361 0.00000 -0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 0.00000 -0.00000 2.65250 R41 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 -0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 -0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 -0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 -0.00000 0.00000 -0.00000 1.93590 A12 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 -0.00000 -0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 0.00000 0.00000 -0.00000 0.00000 1.91526 A15 1.94112 -0.00000 -0.00000 0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 -0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 -0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 -0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 -0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 0.00000 -0.00000 0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 -0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 -0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 -0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 -0.00000 0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 -0.00000 -0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05825 -0.00000 -0.00000 -0.00000 -0.00000 2.05825 A44 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A45 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A47 2.20608 -0.00000 -0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A49 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 -0.00000 0.00000 2.12343 A51 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 -0.00000 0.00000 -0.00000 0.00000 2.09474 A54 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A55 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A56 2.21514 -0.00000 -0.00000 -0.00000 -0.00000 2.21514 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 -0.00000 -0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 -0.00000 0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 -0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 -0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-4.183658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631682 2.627289 2 9 0 -3.562805 -1.020805 1.750584 3 9 0 -6.953372 -0.906720 -1.482021 4 8 0 -0.769935 0.276663 -1.202649 5 7 0 -2.140110 1.986267 0.764617 6 7 0 1.556666 -1.067905 0.257501 7 7 0 -1.856149 2.696934 -0.348542 8 7 0 -3.727605 3.486285 0.631678 9 7 0 8.614645 0.925692 -1.746741 10 6 0 -1.498096 -0.215771 -0.101165 11 6 0 -0.872857 -1.581959 0.305563 12 6 0 -1.383122 0.793854 1.069015 13 6 0 -2.971803 -0.418682 -0.466374 14 6 0 -0.802209 -2.535803 -0.888262 15 6 0 0.489650 -1.405095 0.914493 16 6 0 -3.934390 -0.804868 0.467159 17 6 0 -3.417723 -0.206984 -1.772071 18 6 0 2.656358 -0.963621 1.077725 19 6 0 -5.274434 -0.975578 0.157833 20 6 0 -4.752173 -0.367034 -2.134491 21 6 0 -3.262353 2.458914 1.325602 22 6 0 2.412400 -1.232682 2.402215 23 6 0 -5.660136 -0.748948 -1.156827 24 6 0 3.943578 -0.572026 0.491252 25 6 0 -2.836986 3.584901 -0.382914 26 6 0 5.139964 -0.644386 1.221760 27 6 0 3.983777 -0.110257 -0.833652 28 6 0 6.343016 -0.258719 0.652415 29 6 0 5.181417 0.276567 -1.414901 30 6 0 6.368680 0.205264 -0.671810 31 6 0 7.606505 0.602143 -1.264213 32 1 0 -1.530519 -2.008505 1.069784 33 1 0 -0.332808 1.064113 1.200466 34 1 0 -1.767359 0.383373 2.001391 35 1 0 -0.134127 -2.134882 -1.651948 36 1 0 -1.794076 -2.674776 -1.326387 37 1 0 -0.424082 -3.510681 -0.569722 38 1 0 -0.986165 1.226173 -1.277064 39 1 0 -2.686430 0.085494 -2.517365 40 1 0 -5.988631 -1.272242 0.917217 41 1 0 -5.088477 -0.200742 -3.152147 42 1 0 -3.688664 2.036071 2.224224 43 1 0 3.095735 -1.208280 3.239750 44 1 0 -2.901167 4.328372 -1.165328 45 1 0 5.137407 -1.015838 2.241479 46 1 0 3.058502 -0.057271 -1.397254 47 1 0 7.264470 -0.319043 1.222500 48 1 0 5.205242 0.635523 -2.438884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545118 4.266747 6.301852 0.000000 5 N 4.998336 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332963 8.687500 3.058263 4.821958 7 N 5.869328 4.597890 6.344509 2.786947 1.350853 8 N 7.094768 4.646824 5.845665 4.734369 2.188120 9 N 9.345098 12.818362 15.677722 9.422718 11.094886 10 C 3.815609 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373702 2.395782 3.814302 12 C 3.593673 2.916940 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108481 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235373 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751171 3.588514 18 C 2.536675 6.255716 9.944971 4.298592 5.639679 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556943 21 C 5.884351 3.518426 5.730084 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039883 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624506 11.079230 5.080037 6.605365 25 C 7.016357 5.127490 6.190907 3.986114 2.087605 26 C 4.702530 8.726943 12.394678 6.453913 7.754276 27 C 4.966935 8.028591 10.985262 4.783685 6.667224 28 C 6.076924 9.995600 13.482198 7.370343 8.775874 29 C 6.285609 9.389615 12.192530 5.955136 7.828035 30 C 6.759392 10.295904 13.392910 7.158681 8.811062 31 C 8.183901 11.682313 14.639472 8.382987 10.051291 32 H 2.797331 2.359920 6.093683 3.311259 4.052522 33 H 3.240756 3.883606 7.410249 2.566344 2.075253 34 H 3.294179 2.293087 6.379125 3.357397 2.058598 35 H 4.400994 4.957239 6.931043 2.534102 5.181469 36 H 4.822334 3.915581 5.456059 3.126527 5.120290 37 H 3.893473 4.629782 7.088338 3.855409 5.911146 38 H 5.144765 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831816 40 H 6.973469 2.577277 2.611642 5.841895 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368139 42 H 5.781556 3.095911 5.749312 4.833007 2.128604 43 H 2.449300 6.825608 11.107233 6.073168 6.614037 44 H 7.957860 6.128132 6.627734 4.578198 3.128794 45 H 4.435002 8.714051 12.651612 6.959113 8.009744 46 H 4.893673 7.394524 10.048202 3.847897 5.989599 47 H 6.780416 10.862837 14.484710 8.413553 9.693824 48 H 7.109545 9.857672 12.293332 6.112266 8.126569 6 7 8 9 10 6 N 0.000000 7 N 5.117480 0.000000 8 N 6.985998 2.255273 0.000000 9 N 7.603058 10.711199 12.827496 0.000000 10 C 3.191605 2.945038 4.383263 10.309141 0.000000 11 C 2.483776 4.438879 5.826066 10.025615 1.556541 12 C 3.573101 2.419698 3.596811 10.387551 1.549800 13 C 4.631686 3.311440 4.126224 11.734243 1.531784 14 C 3.005293 5.365038 6.865400 10.069561 2.546827 15 C 1.297635 4.891286 6.464583 8.861731 2.529266 16 C 5.501348 4.152960 4.299282 12.859800 2.570127 17 C 5.441038 3.591336 4.417496 12.085590 2.544990 18 C 1.375851 5.983027 7.794588 6.859177 4.382756 19 C 6.832450 5.042661 4.746096 14.147394 3.860714 20 C 6.783384 4.578698 4.852783 13.434780 3.840093 21 C 6.066484 2.199277 1.324191 12.363379 3.507450 22 C 2.315002 6.420986 7.943747 7.767899 4.753209 23 C 7.360998 5.195936 4.987046 14.384777 4.326810 24 C 2.449058 6.710304 8.679669 5.391720 5.485407 25 C 6.431400 1.323521 1.353633 11.835171 4.039445 26 C 3.734862 7.910491 9.800226 4.832240 6.782160 27 C 2.828175 6.497722 8.634103 4.832376 5.531601 28 C 4.870307 8.772918 10.744435 3.509854 7.877358 29 C 4.212286 7.518153 9.688212 3.509777 6.825261 30 C 5.063602 8.600043 10.695755 2.592074 7.898676 31 C 6.457959 9.734908 11.847985 1.163556 9.214957 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000799 2.717738 4.208930 9.421364 2.165697 34 H 4.024487 3.298884 3.917492 11.051181 2.202775 35 H 2.764636 5.292511 7.051635 9.269149 2.819278 36 H 4.039580 5.460340 6.747684 11.021867 2.763237 37 H 3.251894 6.374498 7.830336 10.137325 3.497068 38 H 3.752821 1.944779 4.033225 9.616987 1.929770 39 H 5.199430 3.494679 4.750358 11.358437 2.709414 40 H 7.576839 5.868042 5.276112 15.006108 4.724208 41 H 7.519015 5.167657 5.455591 13.820983 4.711640 42 H 6.404385 3.227069 2.154261 12.975859 3.908557 43 H 3.358906 7.255873 8.683257 7.738042 5.766288 44 H 7.142585 2.102568 2.149731 12.022072 4.873427 45 H 4.093970 8.330829 10.072190 5.636189 7.082230 46 H 2.452572 5.730552 7.919886 5.653237 4.739995 47 H 5.837041 9.733960 11.647116 3.491236 8.862580 48 H 4.846057 7.647365 9.866659 3.491029 7.150131 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561386 3.634976 1.395890 3.611847 4.890876 18 C 3.665233 4.405246 5.861518 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850713 5.829382 20 C 4.741203 4.791724 2.440288 4.675347 6.152284 21 C 4.804042 2.523840 3.402374 5.991719 5.401583 22 C 3.912909 4.504471 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529301 6.983054 5.318079 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154062 6.681506 8.288637 6.583242 4.722130 27 C 5.201021 5.765516 6.972095 5.365810 4.116010 28 C 7.344392 7.808628 9.383130 7.655915 5.970322 29 C 6.562648 7.037798 8.237601 6.632537 5.501521 30 C 7.522585 7.966640 9.363554 7.679971 6.298619 31 C 8.895734 9.289462 10.657356 8.983012 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618245 34 H 2.745633 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521836 1.091002 2.740129 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050000 3.426973 5.635186 6.479644 41 H 5.624498 5.704129 3.426542 5.380500 7.007391 42 H 4.969927 2.862365 3.712010 6.238688 5.569141 43 H 4.949628 5.364774 7.153589 5.830675 3.498176 44 H 6.419469 4.448547 4.798755 7.183265 6.978248 45 H 6.339679 6.867820 8.570201 6.883648 4.849129 46 H 4.547509 5.151206 6.112424 4.615981 3.709421 47 H 8.285639 8.720261 10.375139 8.627899 6.868228 48 H 7.027980 7.465720 8.477394 6.967869 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089832 6.841514 4.148239 4.709330 22 C 6.649001 7.243415 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604019 4.079878 7.280065 5.199185 4.727976 26 C 9.107090 9.076804 2.508179 10.473840 10.449676 27 C 8.054313 7.461381 2.478636 9.351273 8.836003 28 C 10.293574 10.057477 3.777463 11.650049 11.440358 29 C 9.370677 8.620128 3.758614 10.647355 9.980393 30 C 10.414935 9.856684 4.267143 11.732212 11.231222 31 C 11.754556 11.065542 5.695635 13.054885 12.427133 32 H 2.755085 3.857870 4.315297 3.989422 4.831239 33 H 4.123375 4.468598 3.614122 5.446751 5.718472 34 H 2.908919 4.160679 4.715593 4.188679 5.155362 35 H 4.549895 3.809623 4.075509 5.571539 4.968349 36 H 3.360700 2.987452 5.339866 4.147659 3.837844 37 H 4.551791 4.617569 4.323275 5.521050 5.573454 38 H 3.982395 2.865562 4.858827 5.029502 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349417 4.590760 7.111393 3.981792 5.089633 43 H 7.567871 8.279257 2.219744 8.922561 9.548814 44 H 5.484772 4.604826 7.995159 5.959449 5.139294 45 H 9.246092 9.484360 2.740922 10.618363 10.833922 46 H 7.275676 6.488790 2.666217 8.526394 7.851504 47 H 11.234813 11.094560 4.655227 12.601138 12.476835 48 H 9.698076 8.689649 4.628241 10.916144 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854910 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861817 2.536287 9.745706 0.000000 25 C 2.089930 7.649974 5.229854 8.001266 0.000000 26 C 8.957689 3.029715 11.059421 1.403645 9.170255 27 C 7.985576 3.768276 9.670442 1.403645 7.770468 28 C 10.005089 4.411366 12.148636 2.425168 10.005886 29 C 9.141676 4.951329 10.893005 2.426062 8.735265 30 C 10.090857 5.212435 12.076349 2.799646 9.810693 31 C 11.326377 6.617251 13.335695 4.228164 10.896791 32 H 4.798179 4.233661 4.857779 5.688929 5.924810 33 H 3.247055 3.775663 6.101185 4.633293 3.890035 34 H 2.645670 4.499186 5.139087 5.983987 4.132650 35 H 6.305121 4.871858 5.718631 4.864515 6.452272 36 H 5.961850 5.803150 4.322498 6.375425 6.415712 37 H 6.876343 4.697587 5.948792 5.370085 7.496951 38 H 3.670770 5.579722 5.075586 5.537402 3.128681 39 H 4.553373 7.206797 3.374950 7.310343 4.101756 40 H 4.639062 8.531360 2.164118 9.965968 5.934227 41 H 5.518943 9.390367 2.146771 9.746293 5.202784 42 H 1.080768 6.923829 4.803597 8.249635 3.149825 43 H 7.585352 1.081207 9.808474 2.945827 8.443664 44 H 3.135293 8.478602 5.778509 8.579551 1.081222 45 H 9.136120 2.738343 11.322838 2.164599 9.573149 46 H 7.327915 4.029269 8.749336 2.148206 7.003647 47 H 10.887684 5.076322 13.148820 3.409846 10.947947 48 H 9.444378 5.892911 11.028005 3.411110 8.809272 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810233 6.134646 8.076417 7.513009 8.386375 33 H 5.733294 4.914233 6.827654 6.153621 7.010919 34 H 7.026751 6.430918 8.246829 7.743897 8.565796 35 H 6.188361 4.661100 7.126251 5.841771 6.980219 36 H 7.661361 6.340594 8.715805 7.574679 8.680650 37 H 6.510274 5.573308 7.606740 6.817565 7.743403 38 H 6.875505 5.165558 7.722997 6.241780 7.449989 39 H 8.704380 6.882214 9.575848 7.947009 9.242047 40 H 11.150453 10.191403 12.376060 11.515536 12.546361 41 H 11.133234 9.364262 12.048115 10.426724 11.729594 42 H 9.280866 8.533680 10.410151 9.747688 10.624926 43 H 2.927308 4.311250 4.259202 5.312308 5.292502 44 H 9.751221 8.198409 10.478574 9.044754 10.157444 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325908 3.300390 0.000000 34 H 9.928814 2.577803 1.778433 0.000000 35 H 8.219430 3.061651 4.290607 4.728207 0.000000 36 H 9.955551 2.501003 4.743373 4.519635 1.775642 37 H 9.049197 2.483690 4.906183 4.855787 1.774291 38 H 8.615309 4.033257 2.567352 3.474024 3.487577 39 H 10.381803 4.311450 4.507716 4.620886 3.491886 40 H 13.896032 4.521075 6.125939 4.662149 6.451354 41 H 12.859685 5.809628 6.569741 6.158732 5.526037 42 H 11.908241 4.727464 3.640681 2.544107 6.712398 43 H 6.626489 5.172170 4.591008 5.264653 5.934586 44 H 11.149249 6.857873 4.780047 5.184270 7.047480 45 H 4.583032 6.842477 5.944169 7.049200 6.648315 46 H 4.597484 5.563516 4.416631 5.918943 3.817619 47 H 2.673820 8.957089 7.722191 9.092524 8.142417 48 H 2.673393 8.041898 6.640674 8.270235 6.066571 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135892 4.673757 2.393825 0.000000 40 H 4.959351 6.179466 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730855 2.500942 4.303269 42 H 6.195836 7.016416 4.496494 5.224164 4.235924 43 H 6.849122 5.674702 6.556682 8.261456 9.376778 44 H 7.091945 8.242660 3.647377 4.458266 6.725795 45 H 7.970395 6.712470 7.409783 9.223445 11.207503 46 H 5.513970 4.973856 4.245115 5.854850 9.417194 47 H 9.700699 8.515424 8.758338 10.638169 13.290842 48 H 7.822160 7.236993 6.327102 7.911206 11.840852 41 42 43 44 45 41 H 0.000000 42 H 5.989005 0.000000 43 H 10.433255 7.588490 0.000000 44 H 5.407832 4.166997 9.274809 0.000000 45 H 11.589835 9.338842 2.280790 10.236483 0.000000 46 H 8.335076 7.938604 4.777868 7.403061 4.298962 47 H 13.105222 11.248163 4.715760 11.429802 2.459317 48 H 10.352234 10.139412 6.332180 8.998497 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819721511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277178009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1604 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1466 488. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001306 -0.000001725 -0.000001411 2 9 0.000000865 -0.000001240 0.000001091 3 9 -0.000000701 0.000000875 0.000002757 4 8 -0.000000593 0.000000740 0.000000569 5 7 0.000000189 -0.000000504 0.000002532 6 7 0.000000113 -0.000000169 -0.000001470 7 7 -0.000000132 0.000000183 0.000002636 8 7 0.000000222 -0.000000622 0.000004240 9 7 -0.000000861 0.000001260 -0.000003487 10 6 -0.000000055 0.000000024 0.000000621 11 6 0.000000165 -0.000000253 -0.000000636 12 6 0.000000539 -0.000000784 0.000001220 13 6 -0.000000220 0.000000250 0.000001162 14 6 -0.000000378 0.000000588 -0.000001288 15 6 0.000000509 -0.000000622 -0.000001158 16 6 0.000000259 -0.000000360 0.000001291 17 6 -0.000000795 0.000001123 0.000001593 18 6 0.000000522 -0.000000683 -0.000001917 19 6 0.000000102 -0.000000201 0.000001917 20 6 -0.000000992 0.000001351 0.000002047 21 6 0.000000630 -0.000000942 0.000003210 22 6 0.000001158 -0.000001618 -0.000001885 23 6 -0.000000545 0.000000655 0.000002297 24 6 0.000000300 -0.000000271 -0.000002236 25 6 -0.000000179 0.000000272 0.000003769 26 6 0.000000601 -0.000000752 -0.000002848 27 6 -0.000000408 0.000000590 -0.000001970 28 6 0.000000315 -0.000000338 -0.000003207 29 6 -0.000000627 0.000001000 -0.000002282 30 6 -0.000000310 0.000000534 -0.000002915 31 6 -0.000000597 0.000000956 -0.000003228 32 1 0.000000564 -0.000000755 -0.000000574 33 1 0.000000576 -0.000000819 0.000000902 34 1 0.000000973 -0.000001363 0.000001119 35 1 -0.000000763 0.000001080 -0.000001323 36 1 -0.000000579 0.000000846 -0.000000894 37 1 -0.000000211 0.000000357 -0.000002116 38 1 -0.000000619 0.000000841 0.000001319 39 1 -0.000001205 0.000001634 0.000001374 40 1 0.000000473 -0.000000717 0.000002051 41 1 -0.000001509 0.000002020 0.000002328 42 1 0.000001072 -0.000001533 0.000003108 43 1 0.000001588 -0.000002136 -0.000002275 44 1 -0.000000614 0.000000738 0.000004295 45 1 0.000001098 -0.000001430 -0.000003126 46 1 -0.000000674 0.000000957 -0.000001485 47 1 0.000000606 -0.000000721 -0.000003667 48 1 -0.000001178 0.000001681 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004295 RMS 0.000001495 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 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= -1.66D-10 DEPred=-4.18D-11 R= 3.98D+00 Trust test= 3.98D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00104 0.00238 0.00357 0.00374 0.00648 Eigenvalues --- 0.00714 0.01033 0.01267 0.01431 0.01536 Eigenvalues --- 0.01811 0.01894 0.01919 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02172 Eigenvalues --- 0.02183 0.02197 0.02203 0.02208 0.02223 Eigenvalues --- 0.02243 0.02246 0.02256 0.02268 0.02426 Eigenvalues --- 0.02481 0.02513 0.02791 0.03501 0.04070 Eigenvalues --- 0.04913 0.05154 0.05408 0.05617 0.05642 Eigenvalues --- 0.05680 0.05911 0.06310 0.06714 0.06788 Eigenvalues --- 0.07871 0.08541 0.08596 0.09162 0.12772 Eigenvalues --- 0.14536 0.15386 0.15738 0.15958 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16061 0.16108 0.16269 0.16332 0.17245 Eigenvalues --- 0.17762 0.19484 0.20546 0.21873 0.22125 Eigenvalues --- 0.22594 0.22767 0.23230 0.23941 0.24137 Eigenvalues --- 0.24529 0.24625 0.24963 0.25000 0.25059 Eigenvalues --- 0.25322 0.25756 0.25876 0.26576 0.27453 Eigenvalues --- 0.28011 0.28726 0.30280 0.31919 0.32226 Eigenvalues --- 0.33205 0.33701 0.34266 0.34451 0.34462 Eigenvalues --- 0.34586 0.34669 0.34904 0.35261 0.35344 Eigenvalues --- 0.35357 0.35407 0.35466 0.35519 0.35573 Eigenvalues --- 0.35600 0.35897 0.35958 0.36233 0.36317 Eigenvalues --- 0.37063 0.40940 0.41592 0.42335 0.42585 Eigenvalues --- 0.43107 0.44558 0.44903 0.45474 0.46264 Eigenvalues --- 0.46534 0.46800 0.47287 0.47434 0.47694 Eigenvalues --- 0.49048 0.49634 0.49725 0.50393 0.52124 Eigenvalues --- 0.53079 0.53809 0.55804 0.56351 0.61656 Eigenvalues --- 0.64219 0.67454 1.26054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.00693035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74623 0.25377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 -0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 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-3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13840 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.637402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631670 2.627291 2 9 0 -3.562808 -1.020812 1.750580 3 9 0 -6.953368 -0.906724 -1.482032 4 8 0 -0.769934 0.276672 -1.202642 5 7 0 -2.140119 1.986267 0.764626 6 7 0 1.556668 -1.067902 0.257501 7 7 0 -1.856156 2.696940 -0.348529 8 7 0 -3.727620 3.486279 0.631687 9 7 0 8.614652 0.925669 -1.746751 10 6 0 -1.498097 -0.215767 -0.101161 11 6 0 -0.872855 -1.581955 0.305563 12 6 0 -1.383128 0.793855 1.069022 13 6 0 -2.971802 -0.418680 -0.466374 14 6 0 -0.802205 -2.535795 -0.888264 15 6 0 0.489652 -1.405089 0.914493 16 6 0 -3.934390 -0.804872 0.467155 17 6 0 -3.417720 -0.206978 -1.772072 18 6 0 2.656359 -0.963616 1.077725 19 6 0 -5.274433 -0.975583 0.157825 20 6 0 -4.752169 -0.367030 -2.134496 21 6 0 -3.262366 2.458906 1.325609 22 6 0 2.412401 -1.232672 2.402216 23 6 0 -5.660133 -0.748950 -1.156835 24 6 0 3.943580 -0.572026 0.491251 25 6 0 -2.836997 3.584902 -0.382901 26 6 0 5.139965 -0.644372 1.221763 27 6 0 3.983783 -0.110276 -0.833660 28 6 0 6.343017 -0.258710 0.652416 29 6 0 5.181424 0.276543 -1.414911 30 6 0 6.368685 0.205253 -0.671816 31 6 0 7.606511 0.602125 -1.264221 32 1 0 -1.530517 -2.008504 1.069784 33 1 0 -0.332815 1.064117 1.200476 34 1 0 -1.767365 0.383370 2.001396 35 1 0 -0.134125 -2.134871 -1.651949 36 1 0 -1.794072 -2.674770 -1.326389 37 1 0 -0.424076 -3.510673 -0.569727 38 1 0 -0.986166 1.226182 -1.277055 39 1 0 -2.686426 0.085504 -2.517363 40 1 0 -5.988632 -1.272252 0.917207 41 1 0 -5.088471 -0.200735 -3.152152 42 1 0 -3.688679 2.036058 2.224227 43 1 0 3.095736 -1.208269 3.239751 44 1 0 -2.901178 4.328377 -1.165313 45 1 0 5.137406 -1.015808 2.241487 46 1 0 3.058509 -0.057299 -1.397266 47 1 0 7.264470 -0.319024 1.222504 48 1 0 5.205251 0.635484 -2.438899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455194 0.000000 3 F 8.771794 4.686011 0.000000 4 O 4.545113 4.266747 6.301852 0.000000 5 N 4.998330 3.469679 6.048491 2.944531 0.000000 6 N 2.562163 5.332966 8.687500 3.058263 4.821966 7 N 5.869321 4.597890 6.344509 2.786948 1.350853 8 N 7.094762 4.646821 5.845660 4.734368 2.188120 9 N 9.345099 12.818370 15.677722 9.422723 11.094907 10 C 3.815606 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593667 2.916940 6.358256 2.409137 1.444832 13 C 4.998599 2.372074 4.137948 2.423598 2.826806 14 C 3.952771 4.108479 6.390872 2.830168 4.997110 15 C 1.749108 4.155615 7.835193 2.982808 4.294118 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233548 3.618350 3.615878 2.751170 3.588514 18 C 2.536676 6.255721 9.944972 4.298590 5.639684 19 C 6.555262 2.338499 2.347913 4.869243 4.354847 20 C 7.394852 4.115316 2.358444 4.140157 4.556942 21 C 5.884345 3.518423 5.730080 4.167303 1.340719 22 C 1.712462 6.014369 10.144519 5.039879 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624512 11.079231 5.080038 6.605376 25 C 7.016350 5.127489 6.190906 3.986115 2.087604 26 C 4.702530 8.726947 12.394678 6.453912 7.754280 27 C 4.966936 8.028599 10.985263 4.783692 6.667247 28 C 6.076924 9.995606 13.482198 7.370343 8.775882 29 C 6.285609 9.389624 12.192530 5.955142 7.828060 30 C 6.759393 10.295911 13.392910 7.158685 8.811079 31 C 8.183902 11.682321 14.639472 8.382992 10.051311 32 H 2.797332 2.359921 6.093685 3.311259 4.052521 33 H 3.240748 3.883606 7.410249 2.566344 2.075253 34 H 3.294174 2.293087 6.379126 3.357397 2.058597 35 H 4.400996 4.957237 6.931038 2.534102 5.181470 36 H 4.822336 3.915577 5.456056 3.126529 5.120289 37 H 3.893479 4.629781 7.088336 3.855410 5.911146 38 H 5.144758 4.566687 6.340252 0.976658 2.465319 39 H 6.427301 4.495255 4.501469 2.331947 3.831815 40 H 6.973472 2.577277 2.611642 5.841894 5.045025 41 H 8.347552 5.199707 2.601070 4.762170 5.368138 42 H 5.781552 3.095907 5.749306 4.833006 2.128604 43 H 2.449300 6.825612 11.107235 6.073164 6.614036 44 H 7.957853 6.128132 6.627733 4.578199 3.128794 45 H 4.435002 8.714053 12.651613 6.959109 8.009740 46 H 4.893674 7.394533 10.048203 3.847908 5.989630 47 H 6.780416 10.862841 14.484710 8.413551 9.693828 48 H 7.109545 9.857682 12.293333 6.112276 8.126601 6 7 8 9 10 6 N 0.000000 7 N 5.117487 0.000000 8 N 6.986006 2.255273 0.000000 9 N 7.603058 10.711220 12.827523 0.000000 10 C 3.191608 2.945039 4.383261 10.309147 0.000000 11 C 2.483776 4.438880 5.826065 10.025615 1.556542 12 C 3.573109 2.419698 3.596811 10.387567 1.549800 13 C 4.631687 3.311440 4.126221 11.734247 1.531784 14 C 3.005290 5.365039 6.865398 10.069554 2.546827 15 C 1.297635 4.891286 6.464583 8.861731 2.529266 16 C 5.501351 4.152960 4.299279 12.859806 2.570127 17 C 5.441038 3.591336 4.417493 12.085591 2.544990 18 C 1.375851 5.983031 7.794594 6.859177 4.382757 19 C 6.832452 5.042662 4.746092 14.147397 3.860714 20 C 6.783383 4.578698 4.852778 13.434780 3.840093 21 C 6.066491 2.199278 1.324191 12.363404 3.507448 22 C 2.315002 6.420983 7.943748 7.767900 4.753208 23 C 7.360998 5.195937 4.987042 14.384778 4.326809 24 C 2.449058 6.710314 8.679681 5.391720 5.485410 25 C 6.431407 1.323521 1.353633 11.835196 4.039445 26 C 3.734863 7.910493 9.800231 4.832240 6.782160 27 C 2.828174 6.497746 8.634129 4.832376 5.531608 28 C 4.870307 8.772925 10.744445 3.509854 7.877360 29 C 4.212285 7.518179 9.688241 3.509777 6.825269 30 C 5.063602 8.600060 10.695776 2.592074 7.898681 31 C 6.457959 9.734927 11.848009 1.163556 9.214963 32 H 3.327949 4.925327 5.933955 10.930081 2.141511 33 H 3.000808 2.717738 4.208930 9.421383 2.165697 34 H 4.024495 3.298884 3.917492 11.051197 2.202775 35 H 2.764634 5.292513 7.051633 9.269142 2.819277 36 H 4.039578 5.460342 6.747681 11.021860 2.763238 37 H 3.251889 6.374499 7.830334 10.137313 3.497068 38 H 3.752824 1.944781 4.033225 9.616997 1.929771 39 H 5.199429 3.494679 4.750355 11.358436 2.709414 40 H 7.576841 5.868042 5.276108 15.006112 4.724208 41 H 7.519014 5.167657 5.455586 13.820980 4.711640 42 H 6.404393 3.227069 2.154261 12.975884 3.908554 43 H 3.358906 7.255870 8.683257 7.738044 5.766286 44 H 7.142591 2.102568 2.149731 12.022098 4.873428 45 H 4.093971 8.330822 10.072186 5.636188 7.082229 46 H 2.452569 5.730586 7.919920 5.653237 4.740006 47 H 5.837042 9.733962 11.647121 3.491236 8.862580 48 H 4.846056 7.647400 9.866697 3.491030 7.150141 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060608 0.000000 15 C 1.502832 2.892497 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826727 4.486928 17 C 3.561386 3.634975 1.395890 3.611845 4.890875 18 C 3.665233 4.405251 5.861519 4.277679 2.217242 19 C 4.445605 4.370749 2.449873 4.850710 5.829383 20 C 4.741203 4.791723 2.440288 4.675345 6.152283 21 C 4.804041 2.523840 3.402371 5.991717 5.401584 22 C 3.912909 4.504471 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183089 6.522329 24 C 4.924681 5.529310 6.983056 5.318076 3.578093 25 C 5.570301 3.465799 4.006721 6.469831 6.135946 26 C 6.154063 6.681510 8.288638 6.583243 4.722131 27 C 5.201020 5.765534 6.972100 5.365800 4.116009 28 C 7.344392 7.808635 9.383131 7.655914 5.970323 29 C 6.562647 7.037817 8.237606 6.632527 5.501521 30 C 7.522585 7.966654 9.363557 7.679965 6.298619 31 C 8.895734 9.289478 10.657359 8.983006 7.708786 32 H 1.094758 2.806232 2.639058 2.154629 2.114073 33 H 2.845032 1.092465 3.455623 4.188380 2.618246 34 H 2.745633 1.088787 2.860742 4.219384 3.077998 35 H 2.164092 4.188213 3.521834 1.091002 2.740129 36 H 2.169367 4.235354 2.686376 1.093191 3.442243 37 H 2.165061 4.704704 4.007744 1.093085 2.733366 38 H 3.225392 2.418380 2.702873 3.786486 3.728875 39 H 3.746782 3.881044 2.131243 3.616001 4.907849 40 H 5.161511 5.050001 3.426973 5.635183 6.479646 41 H 5.624498 5.704128 3.426542 5.380499 7.007391 42 H 4.969925 2.862365 3.712006 6.238684 5.569142 43 H 4.949628 5.364773 7.153589 5.830676 3.498176 44 H 6.419470 4.448547 4.798755 7.183266 6.978248 45 H 6.339681 6.867818 8.570200 6.883653 4.849130 46 H 4.547508 5.151231 6.112430 4.615966 3.709419 47 H 8.285640 8.720264 10.375139 8.627900 6.868229 48 H 7.027978 7.465744 8.477400 6.967855 6.135638 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620874 6.751910 0.000000 19 C 1.385836 2.786152 7.983974 0.000000 20 C 2.762074 1.392021 8.096948 2.428545 0.000000 21 C 3.441047 4.089829 6.841521 4.148235 4.709326 22 C 6.649003 7.243414 1.373384 8.011917 8.524210 23 C 2.370371 2.387607 8.614139 1.388690 1.387834 24 C 7.881448 7.710035 1.467730 9.232866 9.085848 25 C 4.604018 4.079877 7.280069 5.199184 4.727974 26 C 9.107092 9.076802 2.508179 10.473842 10.449675 27 C 8.054319 7.461382 2.478636 9.351277 8.836004 28 C 10.293577 10.057476 3.777463 11.650051 11.440357 29 C 9.370682 8.620129 3.758614 10.647360 9.980393 30 C 10.414940 9.856684 4.267143 11.732216 11.231222 31 C 11.754561 11.065543 5.695635 13.054888 12.427132 32 H 2.755086 3.857872 4.315297 3.989424 4.831241 33 H 4.123376 4.468598 3.614129 5.446751 5.718471 34 H 2.908920 4.160679 4.715599 4.188680 5.155362 35 H 4.549892 3.809619 4.075508 5.571535 4.968344 36 H 3.360696 2.987452 5.339865 4.147655 3.837843 37 H 4.551790 4.617569 4.323272 5.521049 5.573454 38 H 3.982395 2.865561 4.858827 5.029501 4.178074 39 H 3.355225 1.084342 6.524620 3.870443 2.149109 40 H 2.154275 3.869964 8.651988 1.083860 3.414844 41 H 3.846591 2.167041 8.857553 3.404544 1.084609 42 H 3.349412 4.590756 7.111401 3.981786 5.089628 43 H 7.567873 8.279255 2.219744 8.922564 9.548813 44 H 5.484771 4.604825 7.995163 5.959449 5.139293 45 H 9.246093 9.484358 2.740923 10.618364 10.833920 46 H 7.275683 6.488792 2.666217 8.526399 7.851505 47 H 11.234815 11.094559 4.655227 12.601139 12.476833 48 H 9.698083 8.689651 4.628241 10.916149 10.012388 21 22 23 24 25 21 C 0.000000 22 C 6.854912 0.000000 23 C 4.711917 8.835533 0.000000 24 C 7.861830 2.536287 9.745707 0.000000 25 C 2.089931 7.649972 5.229852 8.001276 0.000000 26 C 8.957695 3.029715 11.059421 1.403645 9.170258 27 C 7.985600 3.768277 9.670443 1.403645 7.770493 28 C 10.005100 4.411366 12.148636 2.425168 10.005893 29 C 9.141703 4.951331 10.893007 2.426062 8.735294 30 C 10.090877 5.212436 12.076350 2.799646 9.810713 31 C 11.326400 6.617252 13.335696 4.228164 10.896813 32 H 4.798177 4.233661 4.857781 5.688928 5.924810 33 H 3.247055 3.775662 6.101185 4.633305 3.890035 34 H 2.645669 4.499188 5.139088 5.983997 4.132650 35 H 6.305120 4.871859 5.718626 4.864512 6.452272 36 H 5.961846 5.803150 4.322495 6.375422 6.415712 37 H 6.876341 4.697588 5.948790 5.370078 7.496952 38 H 3.670770 5.579718 5.075585 5.537405 3.128682 39 H 4.553370 7.206794 3.374950 7.310341 4.101755 40 H 4.639058 8.531364 2.164118 9.965972 5.934225 41 H 5.518939 9.390366 2.146771 9.746291 5.202782 42 H 1.080768 6.923832 4.803591 8.249648 3.149825 43 H 7.585353 1.081207 9.808476 2.945827 8.443661 44 H 3.135294 8.478600 5.778508 8.579561 1.081222 45 H 9.136117 2.738341 11.322838 2.164599 9.573142 46 H 7.327946 4.029270 8.749338 2.148206 7.003682 47 H 10.887690 5.076322 13.148820 3.409846 10.947950 48 H 9.444412 5.892912 11.028007 3.411110 8.809311 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810234 6.134645 8.076417 7.513008 8.386374 33 H 5.733298 4.914257 6.827662 6.153645 7.010936 34 H 7.026756 6.430936 8.246837 7.743916 8.565810 35 H 6.188363 4.661089 7.126251 5.841760 6.980214 36 H 7.661362 6.340586 8.715804 7.574670 8.680645 37 H 6.510274 5.573292 7.606737 6.817548 7.743392 38 H 6.875504 5.165570 7.722998 6.241793 7.449997 39 H 8.704377 6.882214 9.575846 7.947009 9.242046 40 H 11.150455 10.191407 12.376064 11.515541 12.546366 41 H 11.133232 9.364261 12.048113 10.426722 11.729591 42 H 9.280873 8.533704 10.410163 9.747715 10.624946 43 H 2.927307 4.311252 4.259202 5.312310 5.292504 44 H 9.751223 8.198434 10.478581 9.044783 10.157463 45 H 1.085270 3.406958 2.133505 3.878319 3.390336 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325927 3.300389 0.000000 34 H 9.928830 2.577801 1.778433 0.000000 35 H 8.219424 3.061651 4.290610 4.728207 0.000000 36 H 9.955545 2.501003 4.743374 4.519634 1.775642 37 H 9.049185 2.483690 4.906184 4.855787 1.774290 38 H 8.615319 4.033257 2.567351 3.474024 3.487578 39 H 10.381802 4.311452 4.507715 4.620886 3.491883 40 H 13.896036 4.521077 6.125939 4.662150 6.451350 41 H 12.859682 5.809630 6.569740 6.158732 5.526032 42 H 11.908264 4.727461 3.640682 2.544107 6.712395 43 H 6.626491 5.172171 4.591006 5.264655 5.934587 44 H 11.149272 6.857873 4.780046 5.184270 7.047480 45 H 4.583032 6.842479 5.944165 7.049199 6.648322 46 H 4.597485 5.563514 4.416663 5.918965 3.817602 47 H 2.673820 8.957090 7.722195 9.092528 8.142419 48 H 2.673393 8.041896 6.640704 8.270257 6.066556 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984040 4.822246 0.000000 39 H 3.135894 4.673757 2.393824 0.000000 40 H 4.959345 6.179465 6.006797 4.954225 0.000000 41 H 4.506365 6.275443 4.730854 2.500942 4.303269 42 H 6.195831 7.016412 4.496493 5.224161 4.235918 43 H 6.849123 5.674704 6.556677 8.261453 9.376782 44 H 7.091946 8.242661 3.647379 4.458265 6.725794 45 H 7.970400 6.712477 7.409777 9.223442 11.207506 46 H 5.513957 4.973832 4.245135 5.854851 9.417200 47 H 9.700700 8.515424 8.758337 10.638166 13.290845 48 H 7.822147 7.236971 6.327121 7.911207 11.840858 41 42 43 44 45 41 H 0.000000 42 H 5.989000 0.000000 43 H 10.433254 7.588493 0.000000 44 H 5.407831 4.166997 9.274805 0.000000 45 H 11.589833 9.338841 2.280786 10.236476 0.000000 46 H 8.335075 7.938633 4.777870 7.403096 4.298962 47 H 13.105219 11.248170 4.715759 11.429804 2.459317 48 H 10.352232 10.139445 6.332183 8.998538 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627917 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0817625290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0275081725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 437. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 814 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1538 434. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001285 -0.000001787 -0.000001452 2 9 0.000000870 -0.000001238 0.000001064 3 9 -0.000000688 0.000000872 0.000002767 4 8 -0.000000575 0.000000805 0.000000542 5 7 0.000000343 -0.000000619 0.000002391 6 7 0.000000183 -0.000000149 -0.000001422 7 7 -0.000000157 0.000000210 0.000002721 8 7 0.000000275 -0.000000433 0.000004165 9 7 -0.000000874 0.000001277 -0.000003479 10 6 -0.000000026 0.000000016 0.000000649 11 6 0.000000166 -0.000000192 -0.000000611 12 6 0.000000508 -0.000000744 0.000001215 13 6 -0.000000202 0.000000263 0.000001167 14 6 -0.000000374 0.000000556 -0.000001291 15 6 0.000000472 -0.000000625 -0.000001112 16 6 0.000000225 -0.000000393 0.000001403 17 6 -0.000000866 0.000001117 0.000001506 18 6 0.000000525 -0.000000724 -0.000001919 19 6 0.000000100 -0.000000195 0.000001914 20 6 -0.000001018 0.000001337 0.000002077 21 6 0.000000642 -0.000000949 0.000003217 22 6 0.000001191 -0.000001563 -0.000001949 23 6 -0.000000523 0.000000690 0.000002227 24 6 0.000000276 -0.000000284 -0.000002245 25 6 -0.000000291 0.000000158 0.000003778 26 6 0.000000577 -0.000000769 -0.000002876 27 6 -0.000000422 0.000000601 -0.000001945 28 6 0.000000309 -0.000000415 -0.000003066 29 6 -0.000000775 0.000001015 -0.000002318 30 6 -0.000000376 0.000000521 -0.000002880 31 6 -0.000000421 0.000000998 -0.000003315 32 1 0.000000550 -0.000000754 -0.000000577 33 1 0.000000562 -0.000000816 0.000000896 34 1 0.000000967 -0.000001392 0.000001132 35 1 -0.000000752 0.000001088 -0.000001332 36 1 -0.000000588 0.000000847 -0.000000893 37 1 -0.000000214 0.000000364 -0.000002111 38 1 -0.000000604 0.000000817 0.000001335 39 1 -0.000001194 0.000001621 0.000001382 40 1 0.000000471 -0.000000713 0.000002060 41 1 -0.000001504 0.000002014 0.000002339 42 1 0.000001040 -0.000001546 0.000003168 43 1 0.000001589 -0.000002125 -0.000002276 44 1 -0.000000611 0.000000718 0.000004314 45 1 0.000001107 -0.000001445 -0.000003138 46 1 -0.000000646 0.000000977 -0.000001473 47 1 0.000000629 -0.000000731 -0.000003682 48 1 -0.000001164 0.000001718 -0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000025 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= 9.87D-11 DEPred=-4.64D-12 R=-2.13D+01 Trust test=-2.13D+01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00267 0.00336 0.00374 0.00638 Eigenvalues --- 0.00713 0.01029 0.01231 0.01430 0.01537 Eigenvalues --- 0.01814 0.01891 0.01916 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02166 0.02169 Eigenvalues --- 0.02183 0.02197 0.02203 0.02206 0.02222 Eigenvalues --- 0.02243 0.02246 0.02256 0.02269 0.02425 Eigenvalues --- 0.02480 0.02512 0.02792 0.03494 0.04066 Eigenvalues --- 0.04914 0.05125 0.05403 0.05613 0.05642 Eigenvalues --- 0.05681 0.05907 0.06308 0.06709 0.06803 Eigenvalues --- 0.07879 0.08513 0.08598 0.09155 0.12746 Eigenvalues --- 0.14171 0.15323 0.15653 0.15954 0.15994 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16061 0.16108 0.16238 0.16330 0.17229 Eigenvalues --- 0.17683 0.19524 0.20512 0.21737 0.22122 Eigenvalues --- 0.22548 0.22760 0.23154 0.23940 0.24119 Eigenvalues --- 0.24442 0.24606 0.24964 0.25002 0.25061 Eigenvalues --- 0.25319 0.25716 0.25851 0.26581 0.27439 Eigenvalues --- 0.28026 0.28702 0.30287 0.31826 0.32119 Eigenvalues --- 0.33164 0.33711 0.34261 0.34451 0.34456 Eigenvalues --- 0.34575 0.34673 0.34904 0.35223 0.35344 Eigenvalues --- 0.35356 0.35395 0.35460 0.35522 0.35567 Eigenvalues --- 0.35599 0.35895 0.35947 0.36212 0.36309 Eigenvalues --- 0.37139 0.40899 0.41601 0.42327 0.42360 Eigenvalues --- 0.43104 0.44464 0.44869 0.45421 0.46267 Eigenvalues --- 0.46534 0.46626 0.47253 0.47428 0.47684 Eigenvalues --- 0.49019 0.49559 0.49715 0.49833 0.52113 Eigenvalues --- 0.52980 0.53739 0.55525 0.56319 0.61569 Eigenvalues --- 0.64088 0.67218 1.26041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.31107232D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.29643988D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 -0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 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A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 -0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 -0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.12628 -0.00000 0.00000 -0.00001 -0.00001 3.12627 D5 -2.85343 -0.00000 0.00000 0.00000 0.00000 -2.85342 D6 -0.76882 0.00000 0.00000 0.00000 0.00000 -0.76881 D7 1.34083 0.00000 0.00000 0.00000 0.00000 1.34083 D8 3.00632 -0.00000 0.00000 0.00000 0.00000 3.00632 D9 0.01303 -0.00000 0.00000 -0.00000 -0.00000 0.01303 D10 -1.01139 0.00000 0.00000 -0.00000 -0.00000 -1.01139 D11 1.06872 0.00000 0.00000 -0.00000 -0.00000 1.06872 D12 3.13645 0.00000 0.00000 -0.00000 -0.00000 3.13645 D13 1.94775 0.00000 0.00000 0.00000 0.00000 1.94775 D14 -2.25533 0.00000 0.00000 0.00000 0.00000 -2.25532 D15 -0.18760 0.00000 0.00000 0.00000 0.00000 -0.18759 D16 -0.02028 0.00000 0.00000 0.00000 0.00000 -0.02027 D17 3.13010 0.00000 0.00000 -0.00000 -0.00000 3.13010 D18 -2.99403 0.00000 0.00000 -0.00000 -0.00000 -2.99404 D19 0.15634 0.00000 0.00000 -0.00000 -0.00000 0.15634 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12711 0.00000 0.00000 0.00000 0.00000 3.12711 D22 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12785 0.00000 0.00000 0.00000 0.00000 -3.12785 D24 -0.00194 0.00000 0.00000 0.00000 0.00000 -0.00194 D25 3.13259 0.00000 0.00000 0.00000 0.00000 3.13259 D26 0.01762 0.00000 0.00000 0.00000 0.00000 0.01762 D27 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D28 -0.00968 -0.00000 0.00000 -0.00000 -0.00000 -0.00968 D29 3.13913 -0.00000 0.00000 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1.20534 D48 -3.05775 0.00000 0.00000 0.00000 0.00000 -3.05775 D49 0.07229 0.00000 0.00000 0.00000 0.00000 0.07229 D50 1.15497 0.00000 0.00000 0.00000 0.00000 1.15497 D51 -1.99819 0.00000 0.00000 0.00000 0.00000 -1.99818 D52 -0.95657 -0.00000 0.00000 0.00000 0.00000 -0.95657 D53 2.17346 -0.00000 0.00000 0.00000 0.00000 2.17346 D54 1.11575 0.00000 0.00000 0.00000 0.00000 1.11575 D55 -0.98286 0.00000 0.00000 0.00000 0.00000 -0.98286 D56 -3.07503 0.00000 0.00000 0.00000 0.00000 -3.07503 D57 -1.05378 -0.00000 0.00000 0.00000 0.00000 -1.05378 D58 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D59 1.03862 -0.00000 0.00000 0.00000 0.00000 1.03862 D60 -3.12183 0.00000 0.00000 0.00000 0.00000 -3.12183 D61 1.06274 0.00000 0.00000 0.00000 0.00000 1.06274 D62 -1.02943 0.00000 0.00000 0.00000 0.00000 -1.02943 D63 1.87883 0.00000 0.00000 0.00002 0.00002 1.87885 D64 -1.25190 0.00000 0.00000 0.00002 0.00002 -1.25188 D65 -2.23781 0.00000 0.00000 0.00002 0.00002 -2.23780 D66 0.91464 0.00000 0.00000 0.00002 0.00002 0.91466 D67 -0.15566 0.00000 0.00000 0.00002 0.00002 -0.15565 D68 2.99679 0.00000 0.00000 0.00002 0.00002 2.99681 D69 -0.00755 0.00000 0.00000 -0.00000 -0.00000 -0.00755 D70 3.12603 -0.00000 0.00000 -0.00000 -0.00000 3.12603 D71 -3.13803 -0.00000 0.00000 -0.00000 -0.00000 -3.13803 D72 -0.00445 -0.00000 0.00000 -0.00000 -0.00000 -0.00445 D73 -3.12823 -0.00000 0.00000 -0.00000 -0.00000 -3.12823 D74 0.01992 0.00000 0.00000 -0.00000 -0.00000 0.01991 D75 0.00249 0.00000 0.00000 0.00000 0.00000 0.00249 D76 -3.13255 0.00000 0.00000 0.00000 0.00000 -3.13255 D77 3.13664 0.00000 0.00000 0.00000 0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 0.00000 0.00000 -0.00260 D79 0.00291 0.00000 0.00000 0.00000 0.00000 0.00291 D80 -3.13633 0.00000 0.00000 0.00000 0.00000 -3.13633 D81 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D82 -3.14083 0.00000 0.00000 0.00000 0.00000 -3.14083 D83 3.13574 -0.00000 0.00000 0.00000 0.00000 3.13574 D84 -0.00591 -0.00000 0.00000 0.00000 0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 0.00000 0.00000 0.00001 0.00001 -3.12650 D87 3.13058 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 -0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96832 0.00000 0.00000 0.00005 0.00005 -2.96827 D90 0.17527 0.00000 0.00000 0.00005 0.00005 0.17532 D91 0.18772 0.00000 0.00000 0.00006 0.00006 0.18778 D92 -2.95187 0.00000 0.00000 0.00006 0.00006 -2.95181 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D97 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13181 D102 0.02228 0.00000 0.00000 0.00001 0.00001 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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 0.000043 0.000004 NO Predicted change in Energy=-1.164288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631693 2.627290 2 9 0 -3.562801 -1.020790 1.750592 3 9 0 -6.953379 -0.906719 -1.482002 4 8 0 -0.769937 0.276645 -1.202661 5 7 0 -2.140097 1.986269 0.764598 6 7 0 1.556662 -1.067908 0.257503 7 7 0 -1.856135 2.696928 -0.348566 8 7 0 -3.727585 3.486295 0.631653 9 7 0 8.614636 0.925727 -1.746726 10 6 0 -1.498095 -0.215778 -0.101170 11 6 0 -0.872860 -1.581965 0.305567 12 6 0 -1.383114 0.793854 1.069002 13 6 0 -2.971804 -0.418687 -0.466372 14 6 0 -0.802214 -2.535817 -0.888253 15 6 0 0.489648 -1.405101 0.914495 16 6 0 -3.934389 -0.804863 0.467166 17 6 0 -3.417728 -0.206997 -1.772070 18 6 0 2.656355 -0.963626 1.077727 19 6 0 -5.274435 -0.975570 0.157846 20 6 0 -4.752180 -0.367046 -2.134484 21 6 0 -3.262337 2.458925 1.325582 22 6 0 2.412399 -1.232692 2.402216 23 6 0 -5.660141 -0.748949 -1.156814 24 6 0 3.943574 -0.572025 0.491255 25 6 0 -2.836968 3.584899 -0.382941 26 6 0 5.139967 -0.644433 1.221746 27 6 0 3.983765 -0.110202 -0.833630 28 6 0 6.343017 -0.258757 0.652404 29 6 0 5.181403 0.276632 -1.414876 30 6 0 6.368673 0.205282 -0.671801 31 6 0 7.606497 0.602170 -1.264201 32 1 0 -1.530523 -2.008505 1.069791 33 1 0 -0.332798 1.064110 1.200448 34 1 0 -1.767349 0.383382 2.001383 35 1 0 -0.134132 -2.134903 -1.651940 36 1 0 -1.794082 -2.674790 -1.326376 37 1 0 -0.424091 -3.510694 -0.569707 38 1 0 -0.986161 1.226156 -1.277080 39 1 0 -2.686436 0.085472 -2.517368 40 1 0 -5.988631 -1.272226 0.917236 41 1 0 -5.088486 -0.200760 -3.152141 42 1 0 -3.688649 2.036090 2.224208 43 1 0 3.095736 -1.208288 3.239750 44 1 0 -2.901147 4.328366 -1.165361 45 1 0 5.137416 -1.015932 2.241448 46 1 0 3.058483 -0.057179 -1.397221 47 1 0 7.264478 -0.319118 1.222476 48 1 0 5.205221 0.635631 -2.438844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455190 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545126 4.266747 6.301852 0.000000 5 N 4.998346 3.469680 6.048494 2.944531 0.000000 6 N 2.562163 5.332958 8.687500 3.058261 4.821947 7 N 5.869338 4.597891 6.344513 2.786947 1.350853 8 N 7.094777 4.646826 5.845670 4.734368 2.188120 9 N 9.345097 12.818351 15.677723 9.422713 11.094854 10 C 3.815614 2.887919 5.669587 1.409248 2.451680 11 C 2.840207 3.104641 6.373702 2.395783 3.814302 12 C 3.593682 2.916939 6.358256 2.409138 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826807 14 C 3.952764 4.108484 6.390878 2.830166 4.997110 15 C 1.749107 4.155610 7.835192 2.982813 4.294115 16 C 5.235373 1.353471 3.594987 3.737879 3.331421 17 C 6.233552 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255710 9.944970 4.298594 5.639671 19 C 6.555258 2.338499 2.347913 4.869243 4.354849 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884359 3.518427 5.730086 4.167303 1.340719 22 C 1.712463 6.014360 10.144516 5.039890 5.811086 23 C 7.506467 3.595239 1.342797 4.996803 4.854272 24 C 3.975643 7.624498 11.079230 5.080037 6.605349 25 C 7.016367 5.127492 6.190914 3.986114 2.087605 26 C 4.702530 8.726941 12.394679 6.453921 7.754284 27 C 4.966933 8.028576 10.985260 4.783671 6.667174 28 C 6.076923 9.995596 13.482199 7.370349 8.775874 29 C 6.285607 9.389600 12.192528 5.955122 7.827984 30 C 6.759391 10.295894 13.392910 7.158677 8.811035 31 C 8.183900 11.682303 14.639473 8.382983 10.051261 32 H 2.797329 2.359920 6.093680 3.311259 4.052523 33 H 3.240768 3.883605 7.410250 2.566345 2.075253 34 H 3.294185 2.293086 6.379125 3.357398 2.058598 35 H 4.400990 4.957241 6.931049 2.534100 5.181468 36 H 4.822330 3.915586 5.456064 3.126524 5.120291 37 H 3.893465 4.629785 7.088340 3.855409 5.911146 38 H 5.144773 4.566688 6.340255 0.976658 2.465317 39 H 6.427307 4.495255 4.501470 2.331946 3.831817 40 H 6.973466 2.577276 2.611643 5.841894 5.045027 41 H 8.347554 5.199707 2.601070 4.762169 5.368141 42 H 5.781564 3.095911 5.749312 4.833007 2.128604 43 H 2.449301 6.825603 11.107231 6.073175 6.614039 44 H 7.957870 6.128135 6.627742 4.578197 3.128794 45 H 4.435003 8.714054 12.651613 6.959127 8.009775 46 H 4.893671 7.394503 10.048198 3.847869 5.989523 47 H 6.780416 10.862836 14.484713 8.413563 9.693838 48 H 7.109542 9.857653 12.293329 6.112245 8.126498 6 7 8 9 10 6 N 0.000000 7 N 5.117469 0.000000 8 N 6.985987 2.255273 0.000000 9 N 7.603059 10.711164 12.827455 0.000000 10 C 3.191601 2.945039 4.383263 10.309133 0.000000 11 C 2.483776 4.438879 5.826066 10.025617 1.556541 12 C 3.573090 2.419698 3.596812 10.387527 1.549800 13 C 4.631683 3.311442 4.126226 11.734238 1.531784 14 C 3.005297 5.365038 6.865401 10.069574 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152962 4.299285 12.859793 2.570127 17 C 5.441038 3.591339 4.417499 12.085590 2.544990 18 C 1.375851 5.983020 7.794579 6.859176 4.382754 19 C 6.832448 5.042665 4.746100 14.147389 3.860714 20 C 6.783384 4.578702 4.852787 13.434782 3.840093 21 C 6.066473 2.199278 1.324192 12.363343 3.507450 22 C 2.315002 6.420988 7.943748 7.767897 4.753212 23 C 7.360997 5.195940 4.987051 14.384776 4.326809 24 C 2.449058 6.710289 8.679651 5.391720 5.485403 25 C 6.431389 1.323521 1.353633 11.835131 4.039446 26 C 3.734859 7.910501 9.800235 4.832241 6.782163 27 C 2.828179 6.497668 8.634046 4.832376 5.531585 28 C 4.870305 8.772919 10.744435 3.509855 7.877358 29 C 4.212289 7.518097 9.688151 3.509777 6.825246 30 C 5.063602 8.600015 10.695722 2.592075 7.898669 31 C 6.457960 9.734875 11.847947 1.163556 9.214949 32 H 3.327950 4.925328 5.933959 10.930084 2.141511 33 H 3.000784 2.717737 4.208929 9.421335 2.165697 34 H 4.024476 3.298884 3.917493 11.051157 2.202775 35 H 2.764640 5.292510 7.051635 9.269163 2.819277 36 H 4.039583 5.460341 6.747687 11.021879 2.763237 37 H 3.251901 6.374498 7.830338 10.137346 3.497068 38 H 3.752815 1.944778 4.033224 9.616970 1.929771 39 H 5.199430 3.494682 4.750360 11.358439 2.709413 40 H 7.576836 5.868045 5.276116 15.006101 4.724208 41 H 7.519017 5.167661 5.455595 13.820988 4.711640 42 H 6.404375 3.227070 2.154261 12.975825 3.908556 43 H 3.358906 7.255876 8.683258 7.738037 5.766290 44 H 7.142575 2.102568 2.149731 12.022029 4.873428 45 H 4.093963 8.330861 10.072225 5.636190 7.082239 46 H 2.452580 5.730467 7.919802 5.653237 4.739970 47 H 5.837038 9.733975 11.647132 3.491236 8.862584 48 H 4.846062 7.647284 9.866573 3.491030 7.150110 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486925 17 C 3.561385 3.634976 1.395890 3.611848 4.890877 18 C 3.665233 4.405238 5.861516 4.277682 2.217242 19 C 4.445605 4.370749 2.449873 4.850717 5.829380 20 C 4.741203 4.791724 2.440288 4.675349 6.152284 21 C 4.804042 2.523840 3.402375 5.991720 5.401581 22 C 3.912909 4.504472 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183095 6.522328 24 C 4.924682 5.529287 6.983052 5.318085 3.578093 25 C 5.570301 3.465799 4.006725 6.469832 6.135945 26 C 6.154059 6.681511 8.288639 6.583233 4.722127 27 C 5.201025 5.765476 6.972085 5.365835 4.116012 28 C 7.344390 7.808627 9.383131 7.655911 5.970321 29 C 6.562652 7.037759 8.237591 6.632562 5.501523 30 C 7.522586 7.966619 9.363549 7.679981 6.298619 31 C 8.895736 9.289440 10.657351 8.983025 7.708787 32 H 1.094758 2.806233 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618242 34 H 2.745632 1.088787 2.860741 4.219384 3.077992 35 H 2.164092 4.188210 3.521839 1.091002 2.740128 36 H 2.169367 4.235355 2.686380 1.093191 3.442243 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616001 4.907851 40 H 5.161511 5.050000 3.426973 5.635190 6.479642 41 H 5.624498 5.704129 3.426542 5.380502 7.007392 42 H 4.969927 2.862366 3.712010 6.238689 5.569139 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419470 4.448547 4.798759 7.183266 6.978247 45 H 6.339672 6.867843 8.570206 6.883624 4.849124 46 H 4.547518 5.151145 6.112408 4.616024 3.709425 47 H 8.285636 8.720270 10.375142 8.627888 6.868226 48 H 7.027986 7.465667 8.477380 6.967905 6.135642 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751912 0.000000 19 C 1.385837 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096950 2.428545 0.000000 21 C 3.441052 4.089833 6.841505 4.148240 4.709331 22 C 6.648998 7.243417 1.373384 8.011912 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881440 7.710036 1.467730 9.232860 9.085849 25 C 4.604023 4.079882 7.280057 5.199190 4.727982 26 C 9.107089 9.076808 2.508178 10.473840 10.449680 27 C 8.054302 7.461376 2.478636 9.351265 8.836001 28 C 10.293572 10.057480 3.777462 11.650048 11.440362 29 C 9.370666 8.620124 3.758613 10.647348 9.980392 30 C 10.414929 9.856684 4.267142 11.732208 11.231223 31 C 11.754549 11.065542 5.695634 13.054880 12.427134 32 H 2.755083 3.857868 4.315296 3.989420 4.831236 33 H 4.123375 4.468599 3.614112 5.446751 5.718472 34 H 2.908919 4.160679 4.715583 4.188679 5.155362 35 H 4.549898 3.809626 4.075511 5.571544 4.968353 36 H 3.360705 2.987452 5.339867 4.147665 3.837846 37 H 4.551794 4.617570 4.323278 5.521053 5.573456 38 H 3.982396 2.865565 4.858825 5.029503 4.178078 39 H 3.355225 1.084341 6.524625 3.870443 2.149109 40 H 2.154275 3.869964 8.651981 1.083860 3.414844 41 H 3.846591 2.167041 8.857556 3.404544 1.084609 42 H 3.349417 4.590760 7.111384 3.981791 5.089632 43 H 7.567868 8.279259 2.219743 8.922558 9.548815 44 H 5.484776 4.604831 7.995151 5.959455 5.139301 45 H 9.246095 9.484365 2.740921 10.618364 10.833925 46 H 7.275660 6.488780 2.666218 8.526383 7.851499 47 H 11.234814 11.094566 4.655227 12.601139 12.476840 48 H 9.698062 8.689641 4.628241 10.916134 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854910 0.000000 23 C 4.711922 8.835531 0.000000 24 C 7.861800 2.536286 9.745705 0.000000 25 C 2.089931 7.649976 5.229859 8.001249 0.000000 26 C 8.957696 3.029717 11.059422 1.403645 9.170265 27 C 7.985524 3.768272 9.670437 1.403644 7.770411 28 C 10.005088 4.411366 12.148637 2.425168 10.005886 29 C 9.141622 4.951326 10.893001 2.426062 8.735204 30 C 10.090828 5.212433 12.076348 2.799646 9.810662 31 C 11.326344 6.617249 13.335694 4.228164 10.896754 32 H 4.798180 4.233660 4.857777 5.688929 5.924812 33 H 3.247055 3.775666 6.101185 4.633276 3.890034 34 H 2.645670 4.499184 5.139087 5.983972 4.132650 35 H 6.305121 4.871857 5.718635 4.864520 6.452272 36 H 5.961852 5.803149 4.322502 6.375429 6.415714 37 H 6.876344 4.697584 5.948794 5.370093 7.496953 38 H 3.670769 5.579727 5.075588 5.537395 3.128680 39 H 4.553373 7.206801 3.374950 7.310345 4.101759 40 H 4.639063 8.531356 2.164118 9.965963 5.934231 41 H 5.518945 9.390370 2.146771 9.746295 5.202790 42 H 1.080768 6.923829 4.803596 8.249618 3.149825 43 H 7.585352 1.081207 9.808473 2.945824 8.443666 44 H 3.135294 8.478605 5.778516 8.579534 1.081222 45 H 9.136152 2.738347 11.322840 2.164599 9.573184 46 H 7.327837 4.029265 8.749329 2.148207 7.003559 47 H 10.887698 5.076324 13.148823 3.409846 10.947964 48 H 9.444302 5.892906 11.027999 3.411110 8.809184 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717220 3.717130 2.451724 2.451481 1.428518 32 H 6.810230 6.134650 8.076415 7.513013 8.386376 33 H 5.733300 4.914183 6.827652 6.153572 7.010893 34 H 7.026753 6.430881 8.246825 7.743860 8.565775 35 H 6.188352 4.661128 7.126247 5.841798 6.980230 36 H 7.661352 6.340617 8.715801 7.574702 8.680660 37 H 6.510261 5.573346 7.606734 6.817603 7.743419 38 H 6.875513 5.165526 7.723000 6.241748 7.449975 39 H 8.704385 6.882211 9.575854 7.947006 9.242049 40 H 11.150451 10.191393 12.376058 11.515527 12.546355 41 H 11.133238 9.364263 12.048120 10.426726 11.729598 42 H 9.280872 8.533631 10.410149 9.747637 10.624898 43 H 2.927312 4.311243 4.259202 5.312300 5.292498 44 H 9.751232 8.198349 10.478575 9.044690 10.157411 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325881 3.300391 0.000000 34 H 9.928791 2.577804 1.778433 0.000000 35 H 8.219443 3.061651 4.290603 4.728205 0.000000 36 H 9.955563 2.501003 4.743372 4.519637 1.775642 37 H 9.049216 2.483690 4.906181 4.855787 1.774291 38 H 8.615294 4.033257 2.567350 3.474023 3.487576 39 H 10.381805 4.311448 4.507716 4.620886 3.491888 40 H 13.896026 4.521073 6.125938 4.662149 6.451359 41 H 12.859689 5.809625 6.569741 6.158732 5.526041 42 H 11.908209 4.727465 3.640682 2.544108 6.712398 43 H 6.626485 5.172170 4.591011 5.264652 5.934585 44 H 11.149210 6.857874 4.780045 5.184270 7.047480 45 H 4.583033 6.842470 5.944198 7.049219 6.648292 46 H 4.597485 5.563524 4.416555 5.918890 3.817671 47 H 2.673820 8.957085 7.722202 9.092529 8.142405 48 H 2.673393 8.041904 6.640610 8.270186 6.066611 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673757 2.393828 0.000000 40 H 4.959357 6.179470 6.006799 4.954225 0.000000 41 H 4.506366 6.275445 4.730858 2.500942 4.303269 42 H 6.195839 7.016417 4.496493 5.224164 4.235923 43 H 6.849121 5.674699 6.556687 8.261461 9.376773 44 H 7.091947 8.242662 3.647377 4.458270 6.725800 45 H 7.970373 6.712435 7.409803 9.223452 11.207503 46 H 5.514009 4.973918 4.245059 5.854842 9.417182 47 H 9.700688 8.515407 8.758349 10.638177 13.290841 48 H 7.822194 7.237046 6.327055 7.911201 11.840841 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433258 7.588490 0.000000 44 H 5.407840 4.166997 9.274812 0.000000 45 H 11.589839 9.338873 2.280803 10.236521 0.000000 46 H 8.335075 7.938533 4.777859 7.402970 4.298962 47 H 13.105228 11.248175 4.715763 11.429820 2.459318 48 H 10.352235 10.139342 6.332171 8.998403 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0823074022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280530482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2401 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2811 2472. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001294 -0.000001748 -0.000001391 2 9 0.000000877 -0.000001238 0.000001089 3 9 -0.000000572 0.000000888 0.000002800 4 8 -0.000000563 0.000000719 0.000000720 5 7 0.000000486 -0.000000608 0.000002365 6 7 0.000000137 -0.000000163 -0.000001434 7 7 -0.000000233 0.000000204 0.000002722 8 7 0.000000257 -0.000000587 0.000004171 9 7 -0.000000813 0.000001289 -0.000003521 10 6 0.000000027 0.000000085 0.000000490 11 6 0.000000155 -0.000000244 -0.000000605 12 6 0.000000476 -0.000000706 0.000001244 13 6 -0.000000215 0.000000249 0.000001203 14 6 -0.000000368 0.000000556 -0.000001346 15 6 0.000000458 -0.000000616 -0.000001162 16 6 0.000000171 -0.000000382 0.000001316 17 6 -0.000000854 0.000001125 0.000001532 18 6 0.000000495 -0.000000698 -0.000001901 19 6 0.000000243 -0.000000201 0.000002027 20 6 -0.000000951 0.000001357 0.000002074 21 6 0.000000472 -0.000000830 0.000003204 22 6 0.000001217 -0.000001580 -0.000001980 23 6 -0.000000741 0.000000658 0.000002137 24 6 0.000000270 -0.000000289 -0.000002211 25 6 -0.000000216 0.000000231 0.000003823 26 6 0.000000627 -0.000000733 -0.000002850 27 6 -0.000000349 0.000000611 -0.000002076 28 6 0.000000344 -0.000000346 -0.000003175 29 6 -0.000000680 0.000000982 -0.000002260 30 6 -0.000000309 0.000000546 -0.000002944 31 6 -0.000000694 0.000000899 -0.000003145 32 1 0.000000580 -0.000000766 -0.000000598 33 1 0.000000582 -0.000000843 0.000000905 34 1 0.000000967 -0.000001367 0.000001127 35 1 -0.000000757 0.000001078 -0.000001329 36 1 -0.000000581 0.000000855 -0.000000885 37 1 -0.000000219 0.000000366 -0.000002101 38 1 -0.000000664 0.000000827 0.000001300 39 1 -0.000001198 0.000001637 0.000001374 40 1 0.000000438 -0.000000721 0.000002036 41 1 -0.000001512 0.000002018 0.000002332 42 1 0.000001075 -0.000001565 0.000003168 43 1 0.000001568 -0.000002158 -0.000002249 44 1 -0.000000600 0.000000709 0.000004321 45 1 0.000001108 -0.000001408 -0.000003126 46 1 -0.000000661 0.000000945 -0.000001459 47 1 0.000000593 -0.000000713 -0.000003682 48 1 -0.000001165 0.000001678 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004321 RMS 0.000001495 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 0.000000032 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -3.55D-11 DEPred=-1.16D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00233 0.00357 0.00372 0.00648 Eigenvalues --- 0.00710 0.01034 0.01271 0.01427 0.01537 Eigenvalues --- 0.01812 0.01895 0.01921 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02171 Eigenvalues --- 0.02183 0.02197 0.02203 0.02208 0.02223 Eigenvalues --- 0.02243 0.02247 0.02256 0.02268 0.02425 Eigenvalues --- 0.02481 0.02512 0.02792 0.03493 0.04069 Eigenvalues --- 0.04911 0.05146 0.05416 0.05618 0.05642 Eigenvalues --- 0.05680 0.05909 0.06305 0.06713 0.06800 Eigenvalues --- 0.07876 0.08539 0.08614 0.09164 0.12755 Eigenvalues --- 0.14533 0.15347 0.15654 0.15958 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16060 0.16109 0.16248 0.16332 0.17233 Eigenvalues --- 0.17754 0.19546 0.20532 0.21832 0.22118 Eigenvalues --- 0.22582 0.22762 0.23212 0.23963 0.24141 Eigenvalues --- 0.24505 0.24629 0.24963 0.25001 0.25068 Eigenvalues --- 0.25316 0.25723 0.25875 0.26589 0.27446 Eigenvalues --- 0.28008 0.28712 0.30321 0.31908 0.32207 Eigenvalues --- 0.33172 0.33719 0.34263 0.34452 0.34462 Eigenvalues --- 0.34599 0.34672 0.34908 0.35253 0.35344 Eigenvalues --- 0.35357 0.35406 0.35468 0.35529 0.35577 Eigenvalues --- 0.35608 0.35898 0.35959 0.36239 0.36309 Eigenvalues --- 0.37148 0.40928 0.41592 0.42336 0.42502 Eigenvalues --- 0.43111 0.44555 0.44874 0.45454 0.46260 Eigenvalues --- 0.46540 0.46781 0.47330 0.47433 0.47728 Eigenvalues --- 0.49039 0.49617 0.49723 0.50304 0.52142 Eigenvalues --- 0.53024 0.53784 0.55661 0.56367 0.61628 Eigenvalues --- 0.64010 0.67406 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.49614410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40669 0.59331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 -0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 -0.00000 0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A14 1.91526 -0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 0.00000 1.88352 A21 1.91739 0.00000 -0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 0.00000 -0.00000 2.10629 A29 2.03463 0.00000 -0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 -0.00000 0.00000 2.15531 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05825 -0.00000 0.00000 -0.00000 0.00000 2.05825 A44 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 -0.00000 0.00000 -0.00000 2.00216 A46 2.07486 -0.00000 -0.00000 0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 -0.00000 0.00000 2.20608 A48 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 0.00000 2.12222 A53 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 -0.00000 0.00000 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-3.13839 D115 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 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=-1.677183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631682 2.627290 2 9 0 -3.562804 -1.020801 1.750586 3 9 0 -6.953373 -0.906721 -1.482018 4 8 0 -0.769935 0.276660 -1.202651 5 7 0 -2.140108 1.986268 0.764614 6 7 0 1.556665 -1.067905 0.257501 7 7 0 -1.856147 2.696934 -0.348546 8 7 0 -3.727604 3.486286 0.631673 9 7 0 8.614644 0.925696 -1.746739 10 6 0 -1.498096 -0.215772 -0.101165 11 6 0 -0.872857 -1.581960 0.305564 12 6 0 -1.383121 0.793854 1.069013 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802209 -2.535805 -0.888260 15 6 0 0.489650 -1.405095 0.914493 16 6 0 -3.934390 -0.804867 0.467160 17 6 0 -3.417724 -0.206986 -1.772071 18 6 0 2.656357 -0.963621 1.077726 19 6 0 -5.274434 -0.975576 0.157835 20 6 0 -4.752174 -0.367037 -2.134490 21 6 0 -3.262352 2.458914 1.325598 22 6 0 2.412400 -1.232683 2.402216 23 6 0 -5.660137 -0.748949 -1.156825 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836984 3.584900 -0.382918 26 6 0 5.139966 -0.644396 1.221756 27 6 0 3.983775 -0.110246 -0.833648 28 6 0 6.343017 -0.258728 0.652412 29 6 0 5.181414 0.276580 -1.414896 30 6 0 6.368680 0.205266 -0.671809 31 6 0 7.606504 0.602146 -1.264212 32 1 0 -1.530520 -2.008505 1.069786 33 1 0 -0.332806 1.064113 1.200463 34 1 0 -1.767357 0.383375 2.001390 35 1 0 -0.134128 -2.134886 -1.651946 36 1 0 -1.794077 -2.674779 -1.326385 37 1 0 -0.424083 -3.510683 -0.569719 38 1 0 -0.986164 1.226170 -1.277066 39 1 0 -2.686430 0.085490 -2.517366 40 1 0 -5.988631 -1.272239 0.917221 41 1 0 -5.088478 -0.200746 -3.152147 42 1 0 -3.688663 2.036073 2.224220 43 1 0 3.095736 -1.208280 3.239750 44 1 0 -2.901165 4.328371 -1.165334 45 1 0 5.137409 -1.015858 2.241472 46 1 0 3.058498 -0.057251 -1.397247 47 1 0 7.264472 -0.319060 1.222494 48 1 0 5.205238 0.635545 -2.438876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545119 4.266747 6.301852 0.000000 5 N 4.998338 3.469678 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821957 7 N 5.869330 4.597889 6.344509 2.786947 1.350853 8 N 7.094770 4.646822 5.845663 4.734368 2.188120 9 N 9.345098 12.818361 15.677723 9.422718 11.094882 10 C 3.815610 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593674 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108483 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255716 9.944971 4.298592 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556944 21 C 5.884352 3.518424 5.730082 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039884 5.811085 23 C 7.506468 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624505 11.079230 5.080037 6.605363 25 C 7.016358 5.127489 6.190908 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453915 7.754279 27 C 4.966935 8.028589 10.985261 4.783683 6.667215 28 C 6.076923 9.995601 13.482198 7.370345 8.775876 29 C 6.285608 9.389613 12.192530 5.955133 7.828026 30 C 6.759392 10.295903 13.392910 7.158681 8.811058 31 C 8.183901 11.682312 14.639473 8.382987 10.051288 32 H 2.797331 2.359921 6.093683 3.311259 4.052522 33 H 3.240758 3.883605 7.410250 2.566344 2.075253 34 H 3.294179 2.293087 6.379126 3.357397 2.058598 35 H 4.400993 4.957240 6.931044 2.534101 5.181469 36 H 4.822334 3.915582 5.456060 3.126526 5.120290 37 H 3.893472 4.629783 7.088338 3.855409 5.911146 38 H 5.144766 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045025 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781557 3.095908 5.749310 4.833006 2.128604 43 H 2.449300 6.825607 11.107233 6.073169 6.614038 44 H 7.957862 6.128131 6.627734 4.578198 3.128794 45 H 4.435003 8.714052 12.651613 6.959117 8.009752 46 H 4.893673 7.394520 10.048201 3.847891 5.989584 47 H 6.780416 10.862838 14.484711 8.413556 9.693829 48 H 7.109544 9.857669 12.293331 6.112262 8.126556 6 7 8 9 10 6 N 0.000000 7 N 5.117479 0.000000 8 N 6.985997 2.255273 0.000000 9 N 7.603058 10.711195 12.827492 0.000000 10 C 3.191604 2.945039 4.383262 10.309140 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573100 2.419698 3.596811 10.387548 1.549800 13 C 4.631685 3.311440 4.126223 11.734242 1.531784 14 C 3.005294 5.365038 6.865399 10.069563 2.546827 15 C 1.297635 4.891286 6.464582 8.861731 2.529266 16 C 5.501348 4.152960 4.299281 12.859800 2.570127 17 C 5.441038 3.591337 4.417496 12.085590 2.544990 18 C 1.375851 5.983027 7.794587 6.859177 4.382755 19 C 6.832450 5.042662 4.746095 14.147393 3.860714 20 C 6.783384 4.578699 4.852782 13.434781 3.840093 21 C 6.066482 2.199278 1.324191 12.363375 3.507449 22 C 2.315002 6.420986 7.943748 7.767899 4.753210 23 C 7.360998 5.195937 4.987045 14.384777 4.326810 24 C 2.449058 6.710302 8.679667 5.391720 5.485406 25 C 6.431399 1.323521 1.353633 11.835167 4.039445 26 C 3.734861 7.910495 9.800231 4.832241 6.782161 27 C 2.828176 6.497713 8.634093 4.832376 5.531598 28 C 4.870306 8.772921 10.744438 3.509855 7.877358 29 C 4.212287 7.518144 9.688202 3.509777 6.825259 30 C 5.063602 8.600040 10.695751 2.592075 7.898675 31 C 6.457959 9.734904 11.847981 1.163556 9.214956 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000797 2.717738 4.208930 9.421360 2.165697 34 H 4.024486 3.298884 3.917492 11.051178 2.202775 35 H 2.764637 5.292512 7.051635 9.269151 2.819278 36 H 4.039580 5.460340 6.747683 11.021868 2.763237 37 H 3.251895 6.374498 7.830335 10.137328 3.497068 38 H 3.752820 1.944779 4.033224 9.616985 1.929771 39 H 5.199429 3.494681 4.750358 11.358437 2.709414 40 H 7.576838 5.868042 5.276110 15.006107 4.724208 41 H 7.519015 5.167658 5.455591 13.820984 4.711640 42 H 6.404384 3.227069 2.154261 12.975856 3.908556 43 H 3.358906 7.255874 8.683258 7.738041 5.766288 44 H 7.142584 2.102568 2.149731 12.022067 4.873427 45 H 4.093968 8.330837 10.072200 5.636189 7.082232 46 H 2.452573 5.730536 7.919870 5.653237 4.739990 47 H 5.837040 9.733965 11.647123 3.491236 8.862581 48 H 4.846058 7.647350 9.866644 3.491030 7.150128 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405245 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991718 5.401583 22 C 3.912909 4.504471 6.154757 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529299 6.983054 5.318080 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154061 6.681509 8.288638 6.583239 4.722129 27 C 5.201021 5.765509 6.972094 5.365815 4.116010 28 C 7.344391 7.808629 9.383130 7.655913 5.970322 29 C 6.562649 7.037791 8.237599 6.632542 5.501521 30 C 7.522585 7.966637 9.363553 7.679972 6.298619 31 C 8.895734 9.289459 10.657355 8.983014 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635187 6.479644 41 H 5.624498 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712008 6.238687 5.569140 43 H 4.949628 5.364774 7.153589 5.830675 3.498176 44 H 6.419469 4.448547 4.798755 7.183265 6.978248 45 H 6.339678 6.867826 8.570202 6.883642 4.849128 46 H 4.547511 5.151194 6.112421 4.615990 3.709422 47 H 8.285639 8.720264 10.375140 8.627896 6.868228 48 H 7.027982 7.465710 8.477392 6.967876 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089831 6.841513 4.148237 4.709329 22 C 6.649000 7.243415 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604019 4.079879 7.280064 5.199185 4.727976 26 C 9.107090 9.076804 2.508179 10.473840 10.449677 27 C 8.054311 7.461380 2.478636 9.351271 8.836003 28 C 10.293574 10.057477 3.777463 11.650049 11.440359 29 C 9.370675 8.620127 3.758614 10.647354 9.980393 30 C 10.414934 9.856684 4.267143 11.732212 11.231222 31 C 11.754555 11.065542 5.695635 13.054884 12.427133 32 H 2.755085 3.857870 4.315297 3.989422 4.831238 33 H 4.123375 4.468598 3.614121 5.446751 5.718472 34 H 2.908920 4.160679 4.715591 4.188679 5.155362 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147660 3.837844 37 H 4.551792 4.617569 4.323275 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590759 7.111392 3.981789 5.089631 43 H 7.567870 8.279257 2.219744 8.922561 9.548814 44 H 5.484772 4.604827 7.995158 5.959449 5.139295 45 H 9.246093 9.484361 2.740922 10.618364 10.833922 46 H 7.275673 6.488788 2.666217 8.526392 7.851503 47 H 11.234814 11.094562 4.655227 12.601138 12.476836 48 H 9.698074 8.689647 4.628241 10.916142 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861815 2.536286 9.745706 0.000000 25 C 2.089930 7.649975 5.229854 8.001264 0.000000 26 C 8.957693 3.029716 11.059421 1.403645 9.170260 27 C 7.985567 3.768275 9.670441 1.403645 7.770458 28 C 10.005092 4.411366 12.148636 2.425168 10.005889 29 C 9.141667 4.951329 10.893005 2.426062 8.735255 30 C 10.090854 5.212434 12.076349 2.799646 9.810690 31 C 11.326373 6.617251 13.335695 4.228164 10.896787 32 H 4.798178 4.233661 4.857779 5.688929 5.924810 33 H 3.247055 3.775664 6.101185 4.633291 3.890035 34 H 2.645670 4.499186 5.139088 5.983985 4.132650 35 H 6.305121 4.871858 5.718631 4.864515 6.452272 36 H 5.961849 5.803150 4.322499 6.375425 6.415712 37 H 6.876342 4.697586 5.948792 5.370086 7.496952 38 H 3.670770 5.579723 5.075586 5.537401 3.128681 39 H 4.553372 7.206797 3.374950 7.310343 4.101757 40 H 4.639060 8.531360 2.164118 9.965968 5.934226 41 H 5.518942 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923830 4.803595 8.249633 3.149825 43 H 7.585352 1.081207 9.808474 2.945826 8.443665 44 H 3.135293 8.478603 5.778510 8.579549 1.081222 45 H 9.136129 2.738344 11.322838 2.164599 9.573158 46 H 7.327900 4.029268 8.749334 2.148206 7.003631 47 H 10.887690 5.076323 13.148821 3.409846 10.947953 48 H 9.444365 5.892910 11.028003 3.411110 8.809257 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733297 4.914224 6.827656 6.153612 7.010915 34 H 7.026752 6.430911 8.246829 7.743890 8.565793 35 H 6.188359 4.661105 7.126250 5.841776 6.980221 36 H 7.661359 6.340599 8.715803 7.574683 8.680652 37 H 6.510270 5.573315 7.606737 6.817572 7.743405 38 H 6.875507 5.165552 7.722998 6.241774 7.449987 39 H 8.704381 6.882213 9.575849 7.947008 9.242047 40 H 11.150453 10.191401 12.376060 11.515534 12.546361 41 H 11.133235 9.364262 12.048116 10.426724 11.729594 42 H 9.280869 8.533672 10.410154 9.747680 10.624923 43 H 2.927309 4.311248 4.259202 5.312306 5.292501 44 H 9.751226 8.198398 10.478577 9.044743 10.157440 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325905 3.300390 0.000000 34 H 9.928811 2.577803 1.778433 0.000000 35 H 8.219432 3.061651 4.290606 4.728207 0.000000 36 H 9.955553 2.501003 4.743373 4.519635 1.775642 37 H 9.049200 2.483690 4.906183 4.855787 1.774291 38 H 8.615308 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311450 4.507716 4.620886 3.491886 40 H 13.896031 4.521075 6.125939 4.662150 6.451356 41 H 12.859686 5.809627 6.569741 6.158732 5.526037 42 H 11.908237 4.727463 3.640681 2.544107 6.712397 43 H 6.626488 5.172170 4.591009 5.264653 5.934586 44 H 11.149244 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842476 5.944177 7.049205 6.648310 46 H 4.597485 5.563518 4.416617 5.918932 3.817630 47 H 2.673820 8.957088 7.722195 9.092526 8.142414 48 H 2.673393 8.041899 6.640662 8.270226 6.066579 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135891 4.673756 2.393825 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275443 4.730856 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224163 4.235921 43 H 6.849122 5.674702 6.556682 8.261457 9.376778 44 H 7.091945 8.242661 3.647378 4.458267 6.725794 45 H 7.970390 6.712462 7.409788 9.223447 11.207504 46 H 5.513978 4.973868 4.245104 5.854848 9.417192 47 H 9.700696 8.515419 8.758341 10.638171 13.290843 48 H 7.822167 7.237003 6.327093 7.911205 11.840851 41 42 43 44 45 41 H 0.000000 42 H 5.989003 0.000000 43 H 10.433256 7.588491 0.000000 44 H 5.407834 4.166997 9.274809 0.000000 45 H 11.589836 9.338851 2.280793 10.236493 0.000000 46 H 8.335075 7.938590 4.777866 7.403043 4.298962 47 H 13.105223 11.248168 4.715761 11.429809 2.459317 48 H 10.352233 10.139400 6.332178 8.998481 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820433532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277889957 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3182 2892. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 814 243. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 3 cycles NFock= 3 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 0.000001295 -0.000001749 -0.000001469 2 9 0.000000866 -0.000001233 0.000001039 3 9 -0.000000671 0.000000877 0.000002771 4 8 -0.000000586 0.000000787 0.000000588 5 7 0.000000496 -0.000000491 0.000002165 6 7 0.000000181 -0.000000153 -0.000001434 7 7 -0.000000357 0.000000181 0.000002854 8 7 0.000000151 -0.000000336 0.000004080 9 7 -0.000000762 0.000001311 -0.000003531 10 6 -0.000000003 0.000000056 0.000000614 11 6 0.000000220 -0.000000227 -0.000000595 12 6 0.000000478 -0.000000700 0.000001242 13 6 -0.000000169 0.000000250 0.000001172 14 6 -0.000000381 0.000000559 -0.000001276 15 6 0.000000365 -0.000000653 -0.000001104 16 6 0.000000234 -0.000000407 0.000001466 17 6 -0.000000876 0.000001125 0.000001477 18 6 0.000000647 -0.000000683 -0.000001823 19 6 0.000000069 -0.000000193 0.000001875 20 6 -0.000001038 0.000001332 0.000002090 21 6 0.000000655 -0.000001068 0.000003323 22 6 0.000001187 -0.000001577 -0.000002031 23 6 -0.000000512 0.000000685 0.000002225 24 6 0.000000199 -0.000000291 -0.000002271 25 6 -0.000000045 0.000000089 0.000003760 26 6 0.000000589 -0.000000760 -0.000002905 27 6 -0.000000349 0.000000607 -0.000001923 28 6 0.000000355 -0.000000336 -0.000003277 29 6 -0.000000632 0.000001015 -0.000002237 30 6 -0.000000234 0.000000553 -0.000002927 31 6 -0.000000849 0.000000861 -0.000003110 32 1 0.000000551 -0.000000751 -0.000000583 33 1 0.000000557 -0.000000837 0.000000900 34 1 0.000000963 -0.000001388 0.000001142 35 1 -0.000000748 0.000001092 -0.000001344 36 1 -0.000000599 0.000000844 -0.000000905 37 1 -0.000000212 0.000000356 -0.000002116 38 1 -0.000000623 0.000000815 0.000001319 39 1 -0.000001194 0.000001629 0.000001375 40 1 0.000000472 -0.000000714 0.000002059 41 1 -0.000001492 0.000002016 0.000002352 42 1 0.000001008 -0.000001576 0.000003227 43 1 0.000001578 -0.000002138 -0.000002270 44 1 -0.000000636 0.000000734 0.000004324 45 1 0.000001108 -0.000001457 -0.000003112 46 1 -0.000000662 0.000000981 -0.000001483 47 1 0.000000584 -0.000000742 -0.000003684 48 1 -0.000001179 0.000001703 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004324 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000033 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -1.96D-11 DEPred=-1.68D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00273 0.00330 0.00370 0.00634 Eigenvalues --- 0.00713 0.01029 0.01231 0.01433 0.01537 Eigenvalues --- 0.01813 0.01894 0.01917 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02169 Eigenvalues --- 0.02183 0.02197 0.02204 0.02207 0.02222 Eigenvalues --- 0.02244 0.02247 0.02256 0.02268 0.02426 Eigenvalues --- 0.02479 0.02512 0.02792 0.03502 0.04062 Eigenvalues --- 0.04910 0.05110 0.05401 0.05611 0.05641 Eigenvalues --- 0.05681 0.05912 0.06299 0.06707 0.06816 Eigenvalues --- 0.07874 0.08513 0.08614 0.09156 0.12725 Eigenvalues --- 0.14071 0.15282 0.15600 0.15956 0.15995 Eigenvalues --- 0.16000 0.16000 0.16004 0.16005 0.16012 Eigenvalues --- 0.16060 0.16110 0.16224 0.16330 0.17235 Eigenvalues --- 0.17679 0.19570 0.20522 0.21704 0.22115 Eigenvalues --- 0.22537 0.22758 0.23109 0.23921 0.24138 Eigenvalues --- 0.24413 0.24621 0.24966 0.25003 0.25070 Eigenvalues --- 0.25311 0.25685 0.25848 0.26580 0.27409 Eigenvalues --- 0.28018 0.28714 0.30328 0.31827 0.32082 Eigenvalues --- 0.33138 0.33690 0.34258 0.34449 0.34453 Eigenvalues --- 0.34557 0.34673 0.34908 0.35194 0.35344 Eigenvalues --- 0.35357 0.35391 0.35459 0.35529 0.35559 Eigenvalues --- 0.35606 0.35897 0.35954 0.36216 0.36280 Eigenvalues --- 0.37103 0.40679 0.41587 0.42314 0.42421 Eigenvalues --- 0.43114 0.44473 0.44852 0.45424 0.46205 Eigenvalues --- 0.46523 0.46598 0.47235 0.47427 0.47680 Eigenvalues --- 0.49017 0.49370 0.49681 0.49761 0.52113 Eigenvalues --- 0.52855 0.53719 0.55352 0.56333 0.61452 Eigenvalues --- 0.63888 0.67155 1.25959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.56036540D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46397380D-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 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 -0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 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2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 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0.00000 0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 -0.00000 -0.00000 0.00292 D86 -3.12650 0.00000 0.00000 0.00001 0.00001 -3.12650 D87 3.13058 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96830 0.00000 0.00000 0.00005 0.00005 -2.96826 D90 0.17529 0.00000 0.00000 0.00005 0.00005 0.17534 D91 0.18774 0.00000 0.00000 0.00005 0.00005 0.18779 D92 -2.95185 0.00000 0.00000 0.00005 0.00005 -2.95180 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 -0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13181 D102 0.02228 0.00000 0.00000 0.00001 0.00001 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12130 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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 0.000035 0.000004 NO Predicted change in Energy=-1.043060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631691 2.627293 2 9 0 -3.562801 -1.020786 1.750594 3 9 0 -6.953378 -0.906724 -1.482001 4 8 0 -0.769937 0.276643 -1.202661 5 7 0 -2.140097 1.986271 0.764594 6 7 0 1.556662 -1.067907 0.257505 7 7 0 -1.856133 2.696928 -0.348571 8 7 0 -3.727585 3.486295 0.631643 9 7 0 8.614634 0.925731 -1.746725 10 6 0 -1.498095 -0.215778 -0.101169 11 6 0 -0.872860 -1.581965 0.305570 12 6 0 -1.383114 0.793857 1.069001 13 6 0 -2.971804 -0.418688 -0.466371 14 6 0 -0.802215 -2.535819 -0.888248 15 6 0 0.489648 -1.405100 0.914498 16 6 0 -3.934389 -0.804862 0.467168 17 6 0 -3.417728 -0.207001 -1.772070 18 6 0 2.656355 -0.963626 1.077728 19 6 0 -5.274435 -0.975570 0.157848 20 6 0 -4.752179 -0.367051 -2.134484 21 6 0 -3.262337 2.458927 1.325575 22 6 0 2.412400 -1.232691 2.402217 23 6 0 -5.660141 -0.748952 -1.156813 24 6 0 3.943574 -0.572025 0.491256 25 6 0 -2.836966 3.584898 -0.382950 26 6 0 5.139971 -0.644453 1.221739 27 6 0 3.983761 -0.110181 -0.833622 28 6 0 6.343020 -0.258776 0.652398 29 6 0 5.181399 0.276654 -1.414868 30 6 0 6.368673 0.205284 -0.671800 31 6 0 7.606496 0.602173 -1.264200 32 1 0 -1.530523 -2.008503 1.069795 33 1 0 -0.332798 1.064113 1.200447 34 1 0 -1.767349 0.383387 2.001382 35 1 0 -0.134133 -2.134906 -1.651936 36 1 0 -1.794083 -2.674792 -1.326371 37 1 0 -0.424091 -3.510695 -0.569700 38 1 0 -0.986161 1.226153 -1.277082 39 1 0 -2.686435 0.085467 -2.517369 40 1 0 -5.988631 -1.272224 0.917238 41 1 0 -5.088485 -0.200768 -3.152141 42 1 0 -3.688650 2.036094 2.224201 43 1 0 3.095738 -1.208286 3.239751 44 1 0 -2.901145 4.328364 -1.165371 45 1 0 5.137421 -1.015970 2.241435 46 1 0 3.058477 -0.057143 -1.397207 47 1 0 7.264483 -0.319154 1.222463 48 1 0 5.205215 0.635669 -2.438830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455191 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545127 4.266747 6.301852 0.000000 5 N 4.998349 3.469680 6.048494 2.944530 0.000000 6 N 2.562163 5.332958 8.687499 3.058261 4.821947 7 N 5.869340 4.597892 6.344515 2.786947 1.350853 8 N 7.094781 4.646826 5.845669 4.734367 2.188120 9 N 9.345096 12.818350 15.677722 9.422711 11.094851 10 C 3.815616 2.887919 5.669587 1.409247 2.451680 11 C 2.840207 3.104642 6.373701 2.395783 3.814302 12 C 3.593685 2.916939 6.358257 2.409138 1.444832 13 C 4.998603 2.372074 4.137948 2.423598 2.826807 14 C 3.952763 4.108484 6.390876 2.830165 4.997110 15 C 1.749107 4.155611 7.835192 2.982813 4.294115 16 C 5.235374 1.353471 3.594987 3.737879 3.331421 17 C 6.233552 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255711 9.944970 4.298594 5.639672 19 C 6.555259 2.338499 2.347913 4.869243 4.354850 20 C 7.394854 4.115316 2.358444 4.140156 4.556945 21 C 5.884363 3.518426 5.730085 4.167302 1.340719 22 C 1.712463 6.014362 10.144517 5.039891 5.811089 23 C 7.506468 3.595239 1.342796 4.996803 4.854272 24 C 3.975642 7.624499 11.079229 5.080036 6.605349 25 C 7.016369 5.127492 6.190915 3.986113 2.087604 26 C 4.702530 8.726944 12.394680 6.453924 7.754294 27 C 4.966933 8.028572 10.985258 4.783666 6.667161 28 C 6.076923 9.995599 13.482200 7.370351 8.775882 29 C 6.285606 9.389597 12.192526 5.955117 7.827972 30 C 6.759390 10.295893 13.392909 7.158676 8.811033 31 C 8.183899 11.682302 14.639472 8.382981 10.051259 32 H 2.797329 2.359920 6.093680 3.311259 4.052523 33 H 3.240770 3.883605 7.410250 2.566345 2.075253 34 H 3.294188 2.293086 6.379125 3.357398 2.058598 35 H 4.400989 4.957242 6.931048 2.534100 5.181468 36 H 4.822330 3.915586 5.456062 3.126524 5.120290 37 H 3.893464 4.629785 7.088339 3.855409 5.911146 38 H 5.144774 4.566688 6.340256 0.976658 2.465317 39 H 6.427308 4.495255 4.501470 2.331946 3.831817 40 H 6.973467 2.577276 2.611642 5.841894 5.045028 41 H 8.347554 5.199707 2.601070 4.762169 5.368142 42 H 5.781568 3.095910 5.749309 4.833005 2.128604 43 H 2.449301 6.825605 11.107232 6.073176 6.614043 44 H 7.957873 6.128136 6.627744 4.578196 3.128794 45 H 4.435003 8.714059 12.651614 6.959132 8.009793 46 H 4.893670 7.394497 10.048195 3.847858 5.989499 47 H 6.780416 10.862840 14.484714 8.413566 9.693851 48 H 7.109541 9.857648 12.293327 6.112237 8.126478 6 7 8 9 10 6 N 0.000000 7 N 5.117468 0.000000 8 N 6.985987 2.255273 0.000000 9 N 7.603059 10.711160 12.827452 0.000000 10 C 3.191600 2.945039 4.383262 10.309132 0.000000 11 C 2.483776 4.438879 5.826066 10.025617 1.556542 12 C 3.573090 2.419698 3.596812 10.387525 1.549800 13 C 4.631683 3.311443 4.126225 11.734237 1.531784 14 C 3.005298 5.365037 6.865400 10.069576 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152963 4.299285 12.859792 2.570127 17 C 5.441037 3.591341 4.417498 12.085589 2.544990 18 C 1.375851 5.983020 7.794581 6.859176 4.382754 19 C 6.832448 5.042666 4.746100 14.147388 3.860714 20 C 6.783383 4.578704 4.852786 13.434781 3.840093 21 C 6.066472 2.199277 1.324192 12.363340 3.507449 22 C 2.315002 6.420991 7.943752 7.767896 4.753213 23 C 7.360996 5.195942 4.987050 14.384775 4.326809 24 C 2.449058 6.710288 8.679652 5.391720 5.485402 25 C 6.431388 1.323521 1.353633 11.835126 4.039446 26 C 3.734858 7.910510 9.800247 4.832240 6.782165 27 C 2.828181 6.497653 8.634032 4.832376 5.531581 28 C 4.870304 8.772927 10.744445 3.509854 7.877361 29 C 4.212290 7.518083 9.688137 3.509777 6.825243 30 C 5.063602 8.600012 10.695720 2.592075 7.898668 31 C 6.457959 9.734871 11.847944 1.163556 9.214948 32 H 3.327950 4.925328 5.933959 10.930084 2.141511 33 H 3.000784 2.717737 4.208930 9.421333 2.165697 34 H 4.024477 3.298884 3.917493 11.051155 2.202775 35 H 2.764641 5.292510 7.051634 9.269164 2.819277 36 H 4.039583 5.460340 6.747685 11.021881 2.763237 37 H 3.251902 6.374498 7.830337 10.137348 3.497068 38 H 3.752814 1.944778 4.033222 9.616968 1.929771 39 H 5.199429 3.494683 4.750359 11.358438 2.709413 40 H 7.576836 5.868047 5.276116 15.006101 4.724208 41 H 7.519016 5.167663 5.455594 13.820987 4.711640 42 H 6.404375 3.227070 2.154261 12.975823 3.908555 43 H 3.358906 7.255879 8.683263 7.738035 5.766291 44 H 7.142573 2.102568 2.149731 12.022023 4.873428 45 H 4.093961 8.330879 10.072247 5.636189 7.082244 46 H 2.452583 5.730440 7.919775 5.653237 4.739961 47 H 5.837037 9.733989 11.647149 3.491236 8.862588 48 H 4.846063 7.647261 9.866549 3.491029 7.150104 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162746 3.070359 1.395420 3.826732 4.486925 17 C 3.561385 3.634976 1.395890 3.611847 4.890876 18 C 3.665233 4.405239 5.861516 4.277681 2.217242 19 C 4.445605 4.370749 2.449873 4.850716 5.829380 20 C 4.741202 4.791724 2.440288 4.675348 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401581 22 C 3.912909 4.504475 6.154759 4.781114 2.437214 23 C 5.074498 5.062358 2.795164 5.183094 6.522328 24 C 4.924682 5.529288 6.983051 5.318085 3.578093 25 C 5.570301 3.465799 4.006725 6.469831 6.135944 26 C 6.154058 6.681519 8.288641 6.583227 4.722127 27 C 5.201026 5.765467 6.972082 5.365843 4.116013 28 C 7.344389 7.808633 9.383132 7.655906 5.970320 29 C 6.562653 7.037750 8.237588 6.632568 5.501524 30 C 7.522586 7.966618 9.363549 7.679982 6.298619 31 C 8.895735 9.289438 10.657350 8.983026 7.708786 32 H 1.094758 2.806234 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618242 34 H 2.745633 1.088787 2.860741 4.219385 3.077993 35 H 2.164092 4.188210 3.521839 1.091002 2.740128 36 H 2.169367 4.235355 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907851 40 H 5.161510 5.050000 3.426973 5.635189 6.479642 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969927 2.862366 3.712008 6.238688 5.569139 43 H 4.949628 5.364778 7.153591 5.830673 3.498176 44 H 6.419470 4.448547 4.798759 7.183265 6.978247 45 H 6.339669 6.867857 8.570210 6.883614 4.849122 46 H 4.547520 5.151128 6.112402 4.616039 3.709427 47 H 8.285634 8.720280 10.375145 8.627881 6.868225 48 H 7.027989 7.465653 8.477375 6.967916 6.135643 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620869 6.751912 0.000000 19 C 1.385837 2.786152 7.983969 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089832 6.841507 4.148239 4.709330 22 C 6.648999 7.243418 1.373383 8.011913 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881440 7.710035 1.467730 9.232859 9.085848 25 C 4.604023 4.079883 7.280057 5.199191 4.727982 26 C 9.107091 9.076809 2.508178 10.473841 10.449680 27 C 8.054299 7.461373 2.478636 9.351262 8.835999 28 C 10.293574 10.057481 3.777462 11.650049 11.440362 29 C 9.370663 8.620121 3.758613 10.647345 9.980389 30 C 10.414928 9.856683 4.267142 11.732207 11.231222 31 C 11.754548 11.065541 5.695634 13.054879 12.427133 32 H 2.755083 3.857868 4.315296 3.989420 4.831235 33 H 4.123375 4.468599 3.614114 5.446751 5.718472 34 H 2.908919 4.160679 4.715585 4.188679 5.155362 35 H 4.549898 3.809625 4.075510 5.571543 4.968352 36 H 3.360705 2.987451 5.339867 4.147664 3.837845 37 H 4.551793 4.617569 4.323278 5.521052 5.573454 38 H 3.982396 2.865565 4.858825 5.029503 4.178078 39 H 3.355225 1.084342 6.524624 3.870443 2.149109 40 H 2.154275 3.869964 8.651981 1.083860 3.414844 41 H 3.846591 2.167041 8.857556 3.404544 1.084609 42 H 3.349415 4.590758 7.111386 3.981789 5.089630 43 H 7.567870 8.279260 2.219743 8.922560 9.548815 44 H 5.484777 4.604832 7.995152 5.959457 5.139302 45 H 9.246099 9.484367 2.740920 10.618367 10.833927 46 H 7.275655 6.488775 2.666218 8.526379 7.851495 47 H 11.234817 11.094568 4.655227 12.601141 12.476841 48 H 9.698057 8.689637 4.628240 10.916130 10.012381 21 22 23 24 25 21 C 0.000000 22 C 6.854914 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861801 2.536286 9.745705 0.000000 25 C 2.089931 7.649979 5.229861 8.001248 0.000000 26 C 8.957708 3.029718 11.059423 1.403645 9.170276 27 C 7.985511 3.768270 9.670435 1.403644 7.770395 28 C 10.005098 4.411366 12.148637 2.425167 10.005895 29 C 9.141609 4.951324 10.892999 2.426062 8.735188 30 C 10.090826 5.212432 12.076347 2.799646 9.810658 31 C 11.326341 6.617248 13.335693 4.228163 10.896750 32 H 4.798180 4.233660 4.857776 5.688929 5.924812 33 H 3.247055 3.775669 6.101185 4.633276 3.890034 34 H 2.645670 4.499187 5.139087 5.983973 4.132650 35 H 6.305120 4.871856 5.718634 4.864520 6.452271 36 H 5.961851 5.803148 4.322501 6.375429 6.415714 37 H 6.876343 4.697582 5.948793 5.370094 7.496952 38 H 3.670768 5.579729 5.075588 5.537395 3.128679 39 H 4.553372 7.206802 3.374950 7.310344 4.101759 40 H 4.639063 8.531357 2.164118 9.965963 5.934232 41 H 5.518943 9.390370 2.146771 9.746295 5.202791 42 H 1.080768 6.923833 4.803594 8.249620 3.149825 43 H 7.585357 1.081207 9.808474 2.945824 8.443669 44 H 3.135294 8.478607 5.778518 8.579533 1.081222 45 H 9.136173 2.738350 11.322841 2.164599 9.573204 46 H 7.327814 4.029262 8.749325 2.148207 7.003531 47 H 10.887714 5.076325 13.148824 3.409846 10.947979 48 H 9.444282 5.892904 11.027996 3.411109 8.809158 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810228 6.134652 8.076414 7.513015 8.386376 33 H 5.733310 4.914172 6.827660 6.153562 7.010892 34 H 7.026761 6.430873 8.246832 7.743853 8.565774 35 H 6.188346 4.661137 7.126242 5.841806 6.980231 36 H 7.661347 6.340624 8.715797 7.574709 8.680661 37 H 6.510252 5.573357 7.606727 6.817613 7.743421 38 H 6.875519 5.165517 7.723005 6.241740 7.449974 39 H 8.704386 6.882209 9.575855 7.947004 9.242048 40 H 11.150452 10.191391 12.376059 11.515524 12.546355 41 H 11.133238 9.364261 12.048120 10.426724 11.729597 42 H 9.280884 8.533620 10.410159 9.747627 10.624897 43 H 2.927314 4.311240 4.259203 5.312298 5.292496 44 H 9.751243 8.198333 10.478584 9.044673 10.157407 45 H 1.085270 3.406958 2.133507 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325879 3.300391 0.000000 34 H 9.928790 2.577805 1.778433 0.000000 35 H 8.219444 3.061651 4.290603 4.728206 0.000000 36 H 9.955563 2.501003 4.743371 4.519637 1.775642 37 H 9.049218 2.483690 4.906182 4.855788 1.774291 38 H 8.615292 4.033257 2.567351 3.474023 3.487576 39 H 10.381803 4.311448 4.507717 4.620886 3.491887 40 H 13.896025 4.521073 6.125938 4.662149 6.451359 41 H 12.859688 5.809625 6.569742 6.158732 5.526040 42 H 11.908207 4.727465 3.640682 2.544108 6.712397 43 H 6.626483 5.172170 4.591014 5.264655 5.934584 44 H 11.149205 6.857875 4.780045 5.184270 7.047479 45 H 4.583033 6.842467 5.944215 7.049233 6.648281 46 H 4.597484 5.563527 4.416533 5.918875 3.817688 47 H 2.673820 8.957084 7.722214 9.092540 8.142398 48 H 2.673393 8.041907 6.640594 8.270174 6.066623 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984036 4.822245 0.000000 39 H 3.135889 4.673756 2.393828 0.000000 40 H 4.959356 6.179469 6.006799 4.954225 0.000000 41 H 4.506364 6.275443 4.730858 2.500942 4.303269 42 H 6.195837 7.016416 4.496492 5.224162 4.235921 43 H 6.849120 5.674698 6.556689 8.261461 9.376775 44 H 7.091946 8.242661 3.647376 4.458271 6.725802 45 H 7.970363 6.712418 7.409813 9.223454 11.207507 46 H 5.514022 4.973939 4.245041 5.854837 9.417178 47 H 9.700681 8.515396 8.758357 10.638178 13.290844 48 H 7.822205 7.237062 6.327042 7.911196 11.840837 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433258 7.588496 0.000000 44 H 5.407842 4.166997 9.274814 0.000000 45 H 11.589840 9.338894 2.280810 10.236541 0.000000 46 H 8.335071 7.938512 4.777855 7.402939 4.298962 47 H 13.105228 11.248191 4.715765 11.429836 2.459318 48 H 10.352232 10.139324 6.332167 8.998375 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0823558619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0281015002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1714. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 1302 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001297 -0.000001780 -0.000001384 2 9 0.000000864 -0.000001240 0.000001088 3 9 -0.000000626 0.000000879 0.000002784 4 8 -0.000000545 0.000000724 0.000000701 5 7 0.000000304 -0.000000631 0.000002535 6 7 0.000000071 -0.000000159 -0.000001441 7 7 -0.000000044 0.000000197 0.000002623 8 7 0.000000371 -0.000000717 0.000004290 9 7 -0.000000888 0.000001267 -0.000003486 10 6 -0.000000025 0.000000020 0.000000493 11 6 0.000000109 -0.000000178 -0.000000637 12 6 0.000000539 -0.000000766 0.000001227 13 6 -0.000000280 0.000000262 0.000001169 14 6 -0.000000371 0.000000533 -0.000001348 15 6 0.000000599 -0.000000599 -0.000001168 16 6 0.000000199 -0.000000368 0.000001260 17 6 -0.000000796 0.000001117 0.000001607 18 6 0.000000367 -0.000000753 -0.000001967 19 6 0.000000266 -0.000000204 0.000002056 20 6 -0.000000945 0.000001363 0.000002050 21 6 0.000000456 -0.000000759 0.000003142 22 6 0.000001196 -0.000001581 -0.000001868 23 6 -0.000000714 0.000000666 0.000002169 24 6 0.000000335 -0.000000286 -0.000002188 25 6 -0.000000412 0.000000307 0.000003823 26 6 0.000000710 -0.000000741 -0.000002807 27 6 -0.000000384 0.000000653 -0.000002181 28 6 0.000000293 -0.000000356 -0.000003155 29 6 -0.000000652 0.000000973 -0.000002250 30 6 -0.000000309 0.000000553 -0.000002961 31 6 -0.000000590 0.000000934 -0.000003196 32 1 0.000000589 -0.000000760 -0.000000591 33 1 0.000000590 -0.000000821 0.000000909 34 1 0.000000959 -0.000001367 0.000001114 35 1 -0.000000760 0.000001079 -0.000001318 36 1 -0.000000566 0.000000853 -0.000000877 37 1 -0.000000220 0.000000374 -0.000002106 38 1 -0.000000653 0.000000838 0.000001304 39 1 -0.000001207 0.000001631 0.000001382 40 1 0.000000438 -0.000000722 0.000002039 41 1 -0.000001524 0.000002023 0.000002312 42 1 0.000001116 -0.000001516 0.000003081 43 1 0.000001588 -0.000002142 -0.000002238 44 1 -0.000000586 0.000000706 0.000004311 45 1 0.000001092 -0.000001401 -0.000003122 46 1 -0.000000666 0.000000933 -0.000001459 47 1 0.000000597 -0.000000710 -0.000003661 48 1 -0.000001182 0.000001673 -0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004311 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000048 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= 1.36D-12 DEPred=-1.04D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00231 0.00355 0.00369 0.00646 Eigenvalues --- 0.00709 0.01034 0.01266 0.01432 0.01537 Eigenvalues --- 0.01812 0.01895 0.01922 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02204 0.02210 0.02223 Eigenvalues --- 0.02244 0.02248 0.02256 0.02268 0.02423 Eigenvalues --- 0.02479 0.02512 0.02793 0.03500 0.04069 Eigenvalues --- 0.04909 0.05137 0.05414 0.05618 0.05642 Eigenvalues --- 0.05680 0.05912 0.06301 0.06712 0.06806 Eigenvalues --- 0.07878 0.08542 0.08629 0.09167 0.12737 Eigenvalues --- 0.14547 0.15302 0.15584 0.15959 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16012 Eigenvalues --- 0.16058 0.16112 0.16237 0.16328 0.17231 Eigenvalues --- 0.17773 0.19579 0.20548 0.21796 0.22111 Eigenvalues --- 0.22581 0.22763 0.23221 0.23944 0.24146 Eigenvalues --- 0.24513 0.24638 0.24962 0.25000 0.25079 Eigenvalues --- 0.25306 0.25703 0.25883 0.26583 0.27439 Eigenvalues --- 0.28002 0.28695 0.30359 0.31923 0.32197 Eigenvalues --- 0.33133 0.33712 0.34255 0.34452 0.34460 Eigenvalues --- 0.34599 0.34672 0.34907 0.35257 0.35343 Eigenvalues --- 0.35358 0.35398 0.35466 0.35533 0.35574 Eigenvalues --- 0.35619 0.35901 0.35961 0.36239 0.36293 Eigenvalues --- 0.37107 0.40986 0.41595 0.42340 0.42506 Eigenvalues --- 0.43121 0.44571 0.44930 0.45466 0.46222 Eigenvalues --- 0.46537 0.46733 0.47306 0.47431 0.47718 Eigenvalues --- 0.49062 0.49571 0.49721 0.50126 0.52143 Eigenvalues --- 0.53022 0.53785 0.55618 0.56370 0.61498 Eigenvalues --- 0.63875 0.67316 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.27438838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35836 0.64164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 0.00000 -0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 -0.00000 0.00000 2.63054 R31 2.04911 -0.00000 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-0.00260 D79 0.00291 -0.00000 -0.00000 0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 -0.00000 0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D82 -3.14083 -0.00000 -0.00000 0.00000 -0.00000 -3.14083 D83 3.13574 0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 -0.00000 0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 -0.00000 -0.00000 -0.00000 -0.00000 -3.12650 D87 3.13058 0.00000 0.00000 0.00000 0.00000 3.13058 D88 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D89 -2.96826 -0.00000 -0.00003 -0.00000 -0.00003 -2.96829 D90 0.17534 -0.00000 -0.00003 -0.00000 -0.00003 0.17531 D91 0.18779 -0.00000 -0.00003 0.00000 -0.00003 0.18776 D92 -2.95180 -0.00000 -0.00003 -0.00000 -0.00003 -2.95183 D93 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 -0.00000 0.00000 0.00072 D95 -0.00157 0.00000 0.00000 -0.00000 0.00000 -0.00157 D96 3.13995 0.00000 0.00000 0.00000 0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 -0.00000 0.00000 -0.00253 D100 3.13914 0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13181 -0.00000 -0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 -0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 0.00000 -0.00000 -0.00000 -0.00000 0.00778 D104 -3.12130 -0.00000 -0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00611 0.00000 0.00000 -0.00000 0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12501 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 -0.00000 0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.997020D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631685 2.627291 2 9 0 -3.562804 -1.020796 1.750589 3 9 0 -6.953374 -0.906722 -1.482013 4 8 0 -0.769935 0.276654 -1.202654 5 7 0 -2.140105 1.986269 0.764607 6 7 0 1.556664 -1.067905 0.257503 7 7 0 -1.856143 2.696932 -0.348555 8 7 0 -3.727598 3.486289 0.631663 9 7 0 8.614640 0.925708 -1.746735 10 6 0 -1.498096 -0.215774 -0.101166 11 6 0 -0.872858 -1.581961 0.305567 12 6 0 -1.383119 0.793855 1.069009 13 6 0 -2.971803 -0.418684 -0.466373 14 6 0 -0.802211 -2.535810 -0.888255 15 6 0 0.489650 -1.405096 0.914495 16 6 0 -3.934390 -0.804865 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274434 -0.975574 0.157839 20 6 0 -4.752175 -0.367042 -2.134489 21 6 0 -3.262347 2.458919 1.325590 22 6 0 2.412400 -1.232686 2.402216 23 6 0 -5.660138 -0.748950 -1.156822 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836979 3.584899 -0.382929 26 6 0 5.139968 -0.644417 1.221750 27 6 0 3.983770 -0.110222 -0.833639 28 6 0 6.343018 -0.258746 0.652407 29 6 0 5.181409 0.276607 -1.414886 30 6 0 6.368677 0.205272 -0.671806 31 6 0 7.606501 0.602155 -1.264208 32 1 0 -1.530521 -2.008504 1.069789 33 1 0 -0.332804 1.064113 1.200458 34 1 0 -1.767355 0.383379 2.001388 35 1 0 -0.134129 -2.134893 -1.651942 36 1 0 -1.794079 -2.674783 -1.326380 37 1 0 -0.424086 -3.510687 -0.569712 38 1 0 -0.986163 1.226164 -1.277072 39 1 0 -2.686431 0.085481 -2.517367 40 1 0 -5.988631 -1.272233 0.917226 41 1 0 -5.088480 -0.200754 -3.152145 42 1 0 -3.688659 2.036080 2.224214 43 1 0 3.095737 -1.208282 3.239750 44 1 0 -2.901159 4.328368 -1.165347 45 1 0 5.137414 -1.015898 2.241458 46 1 0 3.058490 -0.057212 -1.397233 47 1 0 7.264476 -0.319094 1.222482 48 1 0 5.205230 0.635590 -2.438859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998342 3.469679 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869334 4.597889 6.344511 2.786947 1.350853 8 N 7.094774 4.646823 5.845665 4.734368 2.188120 9 N 9.345097 12.818357 15.677722 9.422715 11.094871 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593678 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952766 4.108483 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255715 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556944 21 C 5.884356 3.518424 5.730083 4.167303 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811087 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080037 6.605359 25 C 7.016363 5.127489 6.190909 3.986114 2.087604 26 C 4.702530 8.726944 12.394679 6.453918 7.754285 27 C 4.966934 8.028583 10.985260 4.783677 6.667196 28 C 6.076923 9.995600 13.482199 7.370347 8.775879 29 C 6.285607 9.389608 12.192528 5.955127 7.828007 30 C 6.759391 10.295900 13.392910 7.158679 8.811050 31 C 8.183900 11.682309 14.639472 8.382985 10.051278 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379126 3.357397 2.058598 35 H 4.400992 4.957241 6.931045 2.534101 5.181469 36 H 4.822332 3.915584 5.456060 3.126525 5.120290 37 H 3.893469 4.629784 7.088338 3.855409 5.911146 38 H 5.144769 4.566687 6.340254 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781561 3.095909 5.749310 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614040 44 H 7.957866 6.128132 6.627737 4.578197 3.128794 45 H 4.435003 8.714055 12.651613 6.959122 8.009768 46 H 4.893672 7.394512 10.048199 3.847879 5.989554 47 H 6.780416 10.862839 14.484712 8.413559 9.693838 48 H 7.109543 9.857662 12.293329 6.112253 8.126529 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985994 2.255273 0.000000 9 N 7.603058 10.711183 12.827478 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573097 2.419698 3.596811 10.387540 1.549800 13 C 4.631684 3.311441 4.126224 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069567 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152961 4.299282 12.859797 2.570127 17 C 5.441037 3.591338 4.417497 12.085589 2.544990 18 C 1.375851 5.983025 7.794586 6.859176 4.382755 19 C 6.832449 5.042663 4.746096 14.147391 3.860714 20 C 6.783383 4.578700 4.852783 13.434780 3.840093 21 C 6.066479 2.199277 1.324191 12.363363 3.507449 22 C 2.315002 6.420989 7.943750 7.767898 4.753211 23 C 7.360997 5.195938 4.987047 14.384776 4.326810 24 C 2.449058 6.710298 8.679663 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835153 4.039445 26 C 3.734860 7.910501 9.800238 4.832240 6.782162 27 C 2.828178 6.497692 8.634072 4.832376 5.531592 28 C 4.870305 8.772924 10.744442 3.509854 7.877359 29 C 4.212288 7.518123 9.688180 3.509777 6.825253 30 C 5.063602 8.600030 10.695741 2.592074 7.898672 31 C 6.457959 9.734893 11.847968 1.163556 9.214953 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000793 2.717738 4.208930 9.421351 2.165697 34 H 4.024483 3.298884 3.917493 11.051170 2.202775 35 H 2.764638 5.292511 7.051635 9.269155 2.819278 36 H 4.039581 5.460340 6.747684 11.021872 2.763237 37 H 3.251897 6.374498 7.830336 10.137335 3.497068 38 H 3.752818 1.944779 4.033224 9.616979 1.929771 39 H 5.199429 3.494681 4.750358 11.358436 2.709413 40 H 7.576838 5.868043 5.276111 15.006105 4.724208 41 H 7.519015 5.167659 5.455592 13.820984 4.711640 42 H 6.404381 3.227070 2.154261 12.975844 3.908556 43 H 3.358906 7.255876 8.683261 7.738039 5.766289 44 H 7.142580 2.102568 2.149731 12.022052 4.873427 45 H 4.093966 8.330853 10.072218 5.636189 7.082237 46 H 2.452577 5.730502 7.919837 5.653237 4.739980 47 H 5.837039 9.733975 11.647133 3.491236 8.862584 48 H 4.846060 7.647319 9.866611 3.491029 7.150119 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850715 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401582 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529296 6.983053 5.318081 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681513 8.288639 6.583235 4.722128 27 C 5.201023 5.765494 6.972089 5.365824 4.116011 28 C 7.344390 7.808631 9.383131 7.655910 5.970321 29 C 6.562650 7.037777 8.237595 6.632551 5.501522 30 C 7.522586 7.966631 9.363551 7.679975 6.298619 31 C 8.895734 9.289452 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077994 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569140 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339675 6.867838 8.570205 6.883632 4.849126 46 H 4.547514 5.151171 6.112414 4.616007 3.709423 47 H 8.285637 8.720270 10.375142 8.627890 6.868226 48 H 7.027984 7.465690 8.477385 6.967890 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089832 6.841512 4.148238 4.709330 22 C 6.649000 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604020 4.079880 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461377 2.478636 9.351268 8.836001 28 C 10.293574 10.057478 3.777462 11.650049 11.440360 29 C 9.370671 8.620124 3.758613 10.647351 9.980391 30 C 10.414932 9.856683 4.267142 11.732210 11.231222 31 C 11.754553 11.065541 5.695634 13.054882 12.427132 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908919 4.160679 4.715590 4.188679 5.155362 35 H 4.549897 3.809624 4.075509 5.571541 4.968350 36 H 3.360702 2.987451 5.339866 4.147662 3.837844 37 H 4.551792 4.617569 4.323276 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590759 7.111391 3.981789 5.089632 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604828 7.995156 5.959451 5.139297 45 H 9.246095 9.484363 2.740921 10.618365 10.833924 46 H 7.275667 6.488783 2.666218 8.526387 7.851499 47 H 11.234816 11.094563 4.655227 12.601139 12.476838 48 H 9.698068 8.689643 4.628241 10.916137 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861811 2.536286 9.745706 0.000000 25 C 2.089931 7.649977 5.229855 8.001259 0.000000 26 C 8.957699 3.029717 11.059422 1.403645 9.170267 27 C 7.985548 3.768273 9.670438 1.403645 7.770436 28 C 10.005095 4.411366 12.148636 2.425168 10.005892 29 C 9.141647 4.951327 10.893002 2.426062 8.735232 30 C 10.090845 5.212434 12.076348 2.799646 9.810680 31 C 11.326363 6.617249 13.335694 4.228164 10.896774 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633286 3.890035 34 H 2.645670 4.499187 5.139087 5.983981 4.132650 35 H 6.305121 4.871857 5.718632 4.864517 6.452272 36 H 5.961850 5.803149 4.322499 6.375426 6.415712 37 H 6.876342 4.697584 5.948792 5.370088 7.496952 38 H 3.670769 5.579726 5.075586 5.537399 3.128680 39 H 4.553373 7.206799 3.374950 7.310343 4.101758 40 H 4.639060 8.531360 2.164118 9.965966 5.934227 41 H 5.518943 9.390368 2.146771 9.746293 5.202786 42 H 1.080768 6.923832 4.803595 8.249629 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443667 44 H 3.135294 8.478605 5.778512 8.579544 1.081222 45 H 9.136146 2.738346 11.322840 2.164599 9.573176 46 H 7.327869 4.029266 8.749330 2.148207 7.003595 47 H 10.887700 5.076324 13.148822 3.409846 10.947964 48 H 9.444335 5.892908 11.028000 3.411110 8.809222 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513011 8.386375 33 H 5.733302 4.914206 6.827658 6.153595 7.010908 34 H 7.026756 6.430898 8.246831 7.743878 8.565787 35 H 6.188354 4.661116 7.126246 5.841786 6.980224 36 H 7.661354 6.340607 8.715800 7.574692 8.680655 37 H 6.510264 5.573330 7.606734 6.817586 7.743411 38 H 6.875512 5.165539 7.723001 6.241762 7.449983 39 H 8.704382 6.882211 9.575851 7.947006 9.242047 40 H 11.150453 10.191398 12.376060 11.515531 12.546359 41 H 11.133235 9.364261 12.048117 10.426723 11.729594 42 H 9.280875 8.533654 10.410156 9.747661 10.624914 43 H 2.927311 4.311245 4.259202 5.312303 5.292500 44 H 9.751233 8.198376 10.478581 9.044719 10.157429 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325896 3.300390 0.000000 34 H 9.928804 2.577803 1.778433 0.000000 35 H 8.219436 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049206 2.483690 4.906183 4.855788 1.774291 38 H 8.615302 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491886 40 H 13.896029 4.521075 6.125939 4.662149 6.451357 41 H 12.859685 5.809627 6.569741 6.158732 5.526038 42 H 11.908227 4.727464 3.640681 2.544107 6.712398 43 H 6.626486 5.172170 4.591011 5.264655 5.934585 44 H 11.149231 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944191 7.049216 6.648299 46 H 4.597484 5.563521 4.416587 5.918912 3.817650 47 H 2.673820 8.957086 7.722203 9.092532 8.142408 48 H 2.673393 8.041902 6.640638 8.270208 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393826 0.000000 40 H 4.959353 6.179468 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224163 4.235921 43 H 6.849121 5.674700 6.556685 8.261458 9.376777 44 H 7.091945 8.242661 3.647377 4.458268 6.725796 45 H 7.970380 6.712446 7.409797 9.223449 11.207506 46 H 5.513994 4.973894 4.245081 5.854843 9.417187 47 H 9.700690 8.515410 8.758347 10.638173 13.290843 48 H 7.822180 7.237024 6.327075 7.911201 11.840846 41 42 43 44 45 41 H 0.000000 42 H 5.989003 0.000000 43 H 10.433257 7.588493 0.000000 44 H 5.407836 4.166997 9.274812 0.000000 45 H 11.589837 9.338867 2.280799 10.236511 0.000000 46 H 8.335073 7.938562 4.777862 7.403007 4.298962 47 H 13.105224 11.248177 4.715762 11.429820 2.459318 48 H 10.352232 10.139373 6.332175 8.998444 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821591361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0279047764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2046. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2710 1954. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2046. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001292 -0.000001763 -0.000001423 2 9 0.000000866 -0.000001237 0.000001048 3 9 -0.000000679 0.000000875 0.000002766 4 8 -0.000000565 0.000000777 0.000000597 5 7 0.000000418 -0.000000577 0.000002343 6 7 0.000000179 -0.000000161 -0.000001418 7 7 -0.000000216 0.000000201 0.000002735 8 7 0.000000290 -0.000000475 0.000004100 9 7 -0.000000840 0.000001283 -0.000003494 10 6 -0.000000021 0.000000034 0.000000583 11 6 0.000000188 -0.000000225 -0.000000607 12 6 0.000000511 -0.000000752 0.000001226 13 6 -0.000000202 0.000000255 0.000001193 14 6 -0.000000382 0.000000562 -0.000001279 15 6 0.000000442 -0.000000624 -0.000001147 16 6 0.000000235 -0.000000394 0.000001413 17 6 -0.000000852 0.000001123 0.000001504 18 6 0.000000581 -0.000000689 -0.000001874 19 6 0.000000099 -0.000000195 0.000001898 20 6 -0.000001022 0.000001340 0.000002072 21 6 0.000000568 -0.000000924 0.000003252 22 6 0.000001192 -0.000001575 -0.000002010 23 6 -0.000000535 0.000000677 0.000002243 24 6 0.000000212 -0.000000294 -0.000002256 25 6 -0.000000254 0.000000195 0.000003820 26 6 0.000000578 -0.000000761 -0.000002884 27 6 -0.000000386 0.000000598 -0.000001933 28 6 0.000000332 -0.000000370 -0.000003167 29 6 -0.000000727 0.000001007 -0.000002288 30 6 -0.000000324 0.000000522 -0.000002884 31 6 -0.000000554 0.000000957 -0.000003249 32 1 0.000000550 -0.000000752 -0.000000580 33 1 0.000000574 -0.000000822 0.000000899 34 1 0.000000960 -0.000001382 0.000001141 35 1 -0.000000749 0.000001092 -0.000001339 36 1 -0.000000593 0.000000845 -0.000000901 37 1 -0.000000212 0.000000361 -0.000002117 38 1 -0.000000629 0.000000827 0.000001322 39 1 -0.000001198 0.000001631 0.000001374 40 1 0.000000470 -0.000000716 0.000002055 41 1 -0.000001498 0.000002019 0.000002343 42 1 0.000001044 -0.000001569 0.000003181 43 1 0.000001580 -0.000002137 -0.000002264 44 1 -0.000000612 0.000000711 0.000004329 45 1 0.000001106 -0.000001437 -0.000003114 46 1 -0.000000652 0.000000966 -0.000001481 47 1 0.000000607 -0.000000726 -0.000003673 48 1 -0.000001167 0.000001696 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004329 RMS 0.000001495 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 0.000000010 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 1.36D-12 DEPred=-2.00D-11 R=-6.83D-02 Trust test=-6.83D-02 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00254 0.00336 0.00366 0.00635 Eigenvalues --- 0.00710 0.01030 0.01231 0.01430 0.01537 Eigenvalues --- 0.01812 0.01896 0.01919 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02166 0.02169 Eigenvalues --- 0.02183 0.02197 0.02204 0.02209 0.02222 Eigenvalues --- 0.02244 0.02248 0.02256 0.02268 0.02424 Eigenvalues --- 0.02481 0.02512 0.02792 0.03503 0.04066 Eigenvalues --- 0.04910 0.05120 0.05401 0.05611 0.05642 Eigenvalues --- 0.05680 0.05914 0.06298 0.06708 0.06812 Eigenvalues --- 0.07882 0.08517 0.08628 0.09159 0.12720 Eigenvalues --- 0.14053 0.15247 0.15625 0.15958 0.15994 Eigenvalues --- 0.16000 0.16000 0.16005 0.16005 0.16013 Eigenvalues --- 0.16060 0.16114 0.16224 0.16329 0.17240 Eigenvalues --- 0.17701 0.19617 0.20516 0.21757 0.22112 Eigenvalues --- 0.22544 0.22755 0.23114 0.23920 0.24151 Eigenvalues --- 0.24430 0.24634 0.24961 0.25003 0.25072 Eigenvalues --- 0.25313 0.25700 0.25849 0.26553 0.27410 Eigenvalues --- 0.27998 0.28712 0.30375 0.31846 0.32115 Eigenvalues --- 0.33107 0.33683 0.34258 0.34450 0.34453 Eigenvalues --- 0.34562 0.34675 0.34908 0.35202 0.35343 Eigenvalues --- 0.35357 0.35392 0.35462 0.35535 0.35564 Eigenvalues --- 0.35614 0.35899 0.35957 0.36223 0.36270 Eigenvalues --- 0.37115 0.40799 0.41610 0.42292 0.42400 Eigenvalues --- 0.43123 0.44471 0.44870 0.45438 0.46200 Eigenvalues --- 0.46523 0.46615 0.47193 0.47425 0.47691 Eigenvalues --- 0.49016 0.49297 0.49694 0.49761 0.52130 Eigenvalues --- 0.52973 0.53753 0.55376 0.56363 0.61423 Eigenvalues --- 0.63769 0.67181 1.26002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.12391772D-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= 1.46352059D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 -0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 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0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 0.00000 0.00000 0.00000 2.10866 A73 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 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D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.245873D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631685 2.627291 2 9 0 -3.562803 -1.020795 1.750589 3 9 0 -6.953375 -0.906723 -1.482012 4 8 0 -0.769935 0.276654 -1.202654 5 7 0 -2.140105 1.986269 0.764606 6 7 0 1.556664 -1.067905 0.257503 7 7 0 -1.856143 2.696932 -0.348556 8 7 0 -3.727598 3.486289 0.631661 9 7 0 8.614640 0.925709 -1.746735 10 6 0 -1.498096 -0.215774 -0.101166 11 6 0 -0.872858 -1.581961 0.305567 12 6 0 -1.383119 0.793856 1.069009 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802211 -2.535810 -0.888255 15 6 0 0.489650 -1.405096 0.914496 16 6 0 -3.934390 -0.804865 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274434 -0.975574 0.157840 20 6 0 -4.752176 -0.367043 -2.134488 21 6 0 -3.262347 2.458919 1.325589 22 6 0 2.412401 -1.232686 2.402216 23 6 0 -5.660138 -0.748951 -1.156821 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836979 3.584899 -0.382931 26 6 0 5.139968 -0.644421 1.221749 27 6 0 3.983769 -0.110219 -0.833637 28 6 0 6.343019 -0.258749 0.652405 29 6 0 5.181408 0.276610 -1.414885 30 6 0 6.368677 0.205272 -0.671806 31 6 0 7.606501 0.602156 -1.264208 32 1 0 -1.530521 -2.008503 1.069790 33 1 0 -0.332804 1.064114 1.200458 34 1 0 -1.767355 0.383380 2.001387 35 1 0 -0.134129 -2.134893 -1.651941 36 1 0 -1.794079 -2.674784 -1.326379 37 1 0 -0.424086 -3.510687 -0.569710 38 1 0 -0.986163 1.226164 -1.277072 39 1 0 -2.686432 0.085481 -2.517367 40 1 0 -5.988631 -1.272233 0.917227 41 1 0 -5.088480 -0.200755 -3.152145 42 1 0 -3.688659 2.036081 2.224212 43 1 0 3.095737 -1.208282 3.239751 44 1 0 -2.901159 4.328368 -1.165349 45 1 0 5.137415 -1.015905 2.241456 46 1 0 3.058489 -0.057206 -1.397230 47 1 0 7.264477 -0.319101 1.222480 48 1 0 5.205229 0.635596 -2.438857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998343 3.469679 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869334 4.597890 6.344511 2.786947 1.350853 8 N 7.094775 4.646823 5.845665 4.734367 2.188120 9 N 9.345097 12.818357 15.677722 9.422715 11.094871 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593679 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952766 4.108483 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255715 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884357 3.518425 5.730083 4.167302 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080037 6.605359 25 C 7.016363 5.127490 6.190910 3.986113 2.087605 26 C 4.702530 8.726945 12.394679 6.453919 7.754287 27 C 4.966934 8.028582 10.985260 4.783676 6.667194 28 C 6.076923 9.995601 13.482199 7.370347 8.775881 29 C 6.285607 9.389607 12.192528 5.955127 7.828005 30 C 6.759391 10.295899 13.392910 7.158679 8.811050 31 C 8.183900 11.682309 14.639472 8.382985 10.051278 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294184 2.293086 6.379125 3.357397 2.058598 35 H 4.400991 4.957240 6.931045 2.534101 5.181469 36 H 4.822332 3.915583 5.456060 3.126525 5.120290 37 H 3.893469 4.629783 7.088338 3.855409 5.911146 38 H 5.144769 4.566687 6.340254 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781562 3.095909 5.749309 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614041 44 H 7.957866 6.128133 6.627737 4.578197 3.128794 45 H 4.435003 8.714056 12.651614 6.959123 8.009771 46 H 4.893671 7.394511 10.048198 3.847877 5.989550 47 H 6.780416 10.862840 14.484712 8.413560 9.693841 48 H 7.109543 9.857661 12.293329 6.112252 8.126525 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985994 2.255273 0.000000 9 N 7.603058 10.711183 12.827478 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573097 2.419698 3.596811 10.387540 1.549800 13 C 4.631684 3.311441 4.126223 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069568 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152961 4.299282 12.859797 2.570127 17 C 5.441037 3.591338 4.417496 12.085589 2.544990 18 C 1.375851 5.983025 7.794586 6.859176 4.382755 19 C 6.832449 5.042663 4.746096 14.147391 3.860714 20 C 6.783383 4.578701 4.852783 13.434780 3.840093 21 C 6.066479 2.199277 1.324192 12.363363 3.507449 22 C 2.315002 6.420989 7.943751 7.767898 4.753211 23 C 7.360997 5.195939 4.987046 14.384776 4.326810 24 C 2.449058 6.710298 8.679663 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835152 4.039445 26 C 3.734860 7.910503 9.800240 4.832240 6.782163 27 C 2.828178 6.497690 8.634069 4.832376 5.531591 28 C 4.870305 8.772925 10.744444 3.509854 7.877360 29 C 4.212288 7.518120 9.688177 3.509777 6.825252 30 C 5.063602 8.600030 10.695741 2.592075 7.898672 31 C 6.457959 9.734893 11.847968 1.163556 9.214953 32 H 3.327949 4.925328 5.933957 10.930083 2.141511 33 H 3.000793 2.717738 4.208930 9.421351 2.165697 34 H 4.024483 3.298884 3.917493 11.051170 2.202775 35 H 2.764638 5.292511 7.051634 9.269155 2.819278 36 H 4.039581 5.460340 6.747683 11.021873 2.763237 37 H 3.251897 6.374498 7.830336 10.137335 3.497068 38 H 3.752818 1.944779 4.033223 9.616979 1.929771 39 H 5.199429 3.494681 4.750358 11.358437 2.709414 40 H 7.576837 5.868044 5.276111 15.006105 4.724208 41 H 7.519015 5.167660 5.455591 13.820984 4.711640 42 H 6.404381 3.227070 2.154261 12.975844 3.908556 43 H 3.358906 7.255877 8.683262 7.738039 5.766290 44 H 7.142580 2.102568 2.149731 12.022052 4.873427 45 H 4.093965 8.330856 10.072222 5.636189 7.082238 46 H 2.452577 5.730497 7.919832 5.653237 4.739978 47 H 5.837039 9.733977 11.647136 3.491236 8.862585 48 H 4.846060 7.647315 9.866607 3.491029 7.150118 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991719 5.401582 22 C 3.912909 4.504474 6.154758 4.781115 2.437214 23 C 5.074498 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529296 6.983053 5.318081 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681514 8.288639 6.583234 4.722128 27 C 5.201023 5.765492 6.972089 5.365826 4.116011 28 C 7.344390 7.808632 9.383131 7.655910 5.970321 29 C 6.562651 7.037776 8.237595 6.632552 5.501522 30 C 7.522586 7.966631 9.363552 7.679975 6.298619 31 C 8.895735 9.289452 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745633 1.088787 2.860741 4.219384 3.077994 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238687 5.569140 43 H 4.949628 5.364777 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867840 8.570206 6.883630 4.849125 46 H 4.547515 5.151167 6.112413 4.616010 3.709424 47 H 8.285637 8.720272 10.375142 8.627889 6.868226 48 H 7.027984 7.465688 8.477385 6.967892 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089831 6.841512 4.148237 4.709329 22 C 6.649001 7.243417 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232862 9.085848 25 C 4.604020 4.079879 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461377 2.478636 9.351268 8.836001 28 C 10.293575 10.057479 3.777462 11.650049 11.440360 29 C 9.370670 8.620124 3.758613 10.647350 9.980391 30 C 10.414932 9.856684 4.267142 11.732210 11.231222 31 C 11.754553 11.065541 5.695634 13.054882 12.427133 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908919 4.160679 4.715590 4.188679 5.155362 35 H 4.549896 3.809624 4.075509 5.571541 4.968350 36 H 3.360702 2.987451 5.339866 4.147661 3.837844 37 H 4.551792 4.617569 4.323276 5.521051 5.573454 38 H 3.982395 2.865563 4.858827 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590758 7.111391 3.981789 5.089631 43 H 7.567871 8.279258 2.219743 8.922561 9.548815 44 H 5.484773 4.604828 7.995157 5.959451 5.139297 45 H 9.246096 9.484364 2.740921 10.618366 10.833924 46 H 7.275666 6.488782 2.666218 8.526386 7.851499 47 H 11.234816 11.094564 4.655227 12.601140 12.476838 48 H 9.698067 8.689643 4.628241 10.916137 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861811 2.536286 9.745706 0.000000 25 C 2.089931 7.649977 5.229856 8.001259 0.000000 26 C 8.957701 3.029717 11.059422 1.403645 9.170269 27 C 7.985545 3.768273 9.670438 1.403644 7.770434 28 C 10.005097 4.411366 12.148637 2.425168 10.005894 29 C 9.141645 4.951327 10.893002 2.426062 8.735229 30 C 10.090845 5.212433 12.076348 2.799646 9.810679 31 C 11.326362 6.617249 13.335694 4.228164 10.896774 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775667 6.101185 4.633287 3.890035 34 H 2.645670 4.499187 5.139087 5.983981 4.132650 35 H 6.305121 4.871857 5.718632 4.864517 6.452272 36 H 5.961849 5.803149 4.322499 6.375426 6.415712 37 H 6.876342 4.697584 5.948792 5.370088 7.496951 38 H 3.670769 5.579726 5.075586 5.537399 3.128680 39 H 4.553372 7.206799 3.374950 7.310343 4.101757 40 H 4.639060 8.531359 2.164118 9.965966 5.934228 41 H 5.518942 9.390368 2.146771 9.746293 5.202786 42 H 1.080768 6.923832 4.803594 8.249629 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443668 44 H 3.135293 8.478605 5.778512 8.579544 1.081222 45 H 9.136149 2.738346 11.322840 2.164599 9.573179 46 H 7.327865 4.029266 8.749330 2.148207 7.003590 47 H 10.887703 5.076324 13.148822 3.409846 10.947967 48 H 9.444332 5.892907 11.028000 3.411110 8.809218 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810230 6.134649 8.076415 7.513012 8.386375 33 H 5.733304 4.914204 6.827659 6.153593 7.010907 34 H 7.026758 6.430897 8.246832 7.743876 8.565787 35 H 6.188353 4.661118 7.126246 5.841788 6.980224 36 H 7.661353 6.340608 8.715800 7.574693 8.680655 37 H 6.510262 5.573332 7.606732 6.817588 7.743411 38 H 6.875513 5.165538 7.723002 6.241761 7.449983 39 H 8.704383 6.882211 9.575851 7.947006 9.242047 40 H 11.150453 10.191397 12.376060 11.515530 12.546359 41 H 11.133236 9.364261 12.048117 10.426723 11.729595 42 H 9.280878 8.533652 10.410158 9.747659 10.624914 43 H 2.927311 4.311245 4.259203 5.312303 5.292499 44 H 9.751235 8.198373 10.478583 9.044716 10.157429 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325896 3.300390 0.000000 34 H 9.928804 2.577803 1.778433 0.000000 35 H 8.219436 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049206 2.483690 4.906183 4.855788 1.774291 38 H 8.615302 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311449 4.507716 4.620886 3.491886 40 H 13.896029 4.521075 6.125939 4.662149 6.451356 41 H 12.859686 5.809626 6.569741 6.158732 5.526038 42 H 11.908227 4.727464 3.640682 2.544107 6.712397 43 H 6.626486 5.172170 4.591012 5.264655 5.934585 44 H 11.149231 6.857873 4.780046 5.184270 7.047479 45 H 4.583033 6.842472 5.944194 7.049218 6.648297 46 H 4.597484 5.563521 4.416583 5.918910 3.817653 47 H 2.673820 8.957086 7.722205 9.092534 8.142406 48 H 2.673393 8.041902 6.640636 8.270206 6.066596 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393826 0.000000 40 H 4.959353 6.179467 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224163 4.235921 43 H 6.849121 5.674700 6.556685 8.261458 9.376777 44 H 7.091945 8.242660 3.647377 4.458268 6.725796 45 H 7.970378 6.712443 7.409799 9.223449 11.207506 46 H 5.513996 4.973897 4.245078 5.854843 9.417186 47 H 9.700689 8.515408 8.758349 10.638173 13.290844 48 H 7.822182 7.237027 6.327073 7.911201 11.840845 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433257 7.588494 0.000000 44 H 5.407836 4.166997 9.274813 0.000000 45 H 11.589837 9.338871 2.280800 10.236515 0.000000 46 H 8.335073 7.938559 4.777861 7.403001 4.298962 47 H 13.105225 11.248180 4.715763 11.429823 2.459318 48 H 10.352232 10.139370 6.332174 8.998439 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821551770 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0279008159 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3129. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3129. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2394 720. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 1 cycles NFock= 1 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 0.000001311 -0.000001769 -0.000001373 2 9 0.000000861 -0.000001241 0.000001077 3 9 -0.000000720 0.000000876 0.000002751 4 8 -0.000000570 0.000000769 0.000000613 5 7 0.000000127 -0.000000552 0.000002598 6 7 0.000000048 -0.000000186 -0.000001437 7 7 -0.000000057 0.000000158 0.000002597 8 7 0.000000340 -0.000000678 0.000004312 9 7 -0.000000962 0.000001225 -0.000003442 10 6 -0.000000087 0.000000006 0.000000566 11 6 0.000000127 -0.000000233 -0.000000627 12 6 0.000000543 -0.000000794 0.000001207 13 6 -0.000000280 0.000000247 0.000001167 14 6 -0.000000379 0.000000582 -0.000001294 15 6 0.000000636 -0.000000577 -0.000001236 16 6 0.000000298 -0.000000348 0.000001244 17 6 -0.000000762 0.000001109 0.000001647 18 6 0.000000392 -0.000000707 -0.000001975 19 6 0.000000143 -0.000000206 0.000001971 20 6 -0.000000957 0.000001365 0.000002028 21 6 0.000000606 -0.000000873 0.000003169 22 6 0.000001169 -0.000001608 -0.000001832 23 6 -0.000000578 0.000000660 0.000002275 24 6 0.000000349 -0.000000271 -0.000002212 25 6 -0.000000328 0.000000323 0.000003770 26 6 0.000000647 -0.000000688 -0.000002814 27 6 -0.000000414 0.000000548 -0.000002050 28 6 0.000000272 -0.000000319 -0.000003091 29 6 -0.000000693 0.000000941 -0.000002346 30 6 -0.000000425 0.000000495 -0.000002848 31 6 -0.000000315 0.000001048 -0.000003359 32 1 0.000000564 -0.000000756 -0.000000578 33 1 0.000000584 -0.000000811 0.000000903 34 1 0.000000974 -0.000001363 0.000001120 35 1 -0.000000761 0.000001081 -0.000001321 36 1 -0.000000572 0.000000848 -0.000000891 37 1 -0.000000212 0.000000360 -0.000002117 38 1 -0.000000619 0.000000828 0.000001312 39 1 -0.000001220 0.000001628 0.000001378 40 1 0.000000459 -0.000000718 0.000002050 41 1 -0.000001517 0.000002023 0.000002321 42 1 0.000001103 -0.000001521 0.000003075 43 1 0.000001590 -0.000002136 -0.000002257 44 1 -0.000000599 0.000000731 0.000004298 45 1 0.000001090 -0.000001383 -0.000003123 46 1 -0.000000664 0.000000915 -0.000001488 47 1 0.000000616 -0.000000677 -0.000003662 48 1 -0.000001157 0.000001651 -0.000002075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004312 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000091 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 Trust test= 0.00D+00 RLast= 6.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00036 0.00254 0.00363 0.00529 0.00645 Eigenvalues --- 0.00707 0.01043 0.01268 0.01447 0.01545 Eigenvalues --- 0.01813 0.01900 0.01926 0.02047 0.02061 Eigenvalues --- 0.02122 0.02129 0.02164 0.02168 0.02176 Eigenvalues --- 0.02188 0.02197 0.02205 0.02222 0.02229 Eigenvalues --- 0.02244 0.02249 0.02257 0.02269 0.02415 Eigenvalues --- 0.02496 0.02515 0.02794 0.03518 0.04087 Eigenvalues --- 0.04921 0.05176 0.05485 0.05623 0.05645 Eigenvalues --- 0.05680 0.05907 0.06324 0.06723 0.06809 Eigenvalues --- 0.07908 0.08558 0.08661 0.09181 0.12752 Eigenvalues --- 0.14579 0.15293 0.15777 0.15961 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16012 Eigenvalues --- 0.16055 0.16116 0.16281 0.16327 0.17211 Eigenvalues --- 0.17904 0.19822 0.20557 0.22016 0.22111 Eigenvalues --- 0.22599 0.22773 0.23273 0.23996 0.24182 Eigenvalues --- 0.24639 0.24742 0.24962 0.25001 0.25118 Eigenvalues --- 0.25323 0.25877 0.25948 0.26634 0.27511 Eigenvalues --- 0.28008 0.28762 0.30479 0.31931 0.32349 Eigenvalues --- 0.33153 0.33765 0.34295 0.34452 0.34467 Eigenvalues --- 0.34634 0.34677 0.34905 0.35294 0.35344 Eigenvalues --- 0.35358 0.35421 0.35482 0.35543 0.35593 Eigenvalues --- 0.35685 0.35906 0.35975 0.36251 0.36316 Eigenvalues --- 0.37292 0.41184 0.41619 0.42364 0.42807 Eigenvalues --- 0.43138 0.44601 0.44980 0.45587 0.46280 Eigenvalues --- 0.46544 0.46994 0.47353 0.47442 0.47737 Eigenvalues --- 0.49101 0.49565 0.49739 0.50965 0.52189 Eigenvalues --- 0.53398 0.54049 0.56207 0.56963 0.61901 Eigenvalues --- 0.63824 0.68268 1.26363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.98895212D-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: 0.00926 0.99074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 0.00000 -0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 -0.00000 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-0.00000 -3.13839 D115 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 0.00000 -0.00000 0.00271 D122 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-4.662501D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631685 2.627291 2 9 0 -3.562803 -1.020796 1.750588 3 9 0 -6.953374 -0.906722 -1.482013 4 8 0 -0.769935 0.276655 -1.202654 5 7 0 -2.140105 1.986269 0.764607 6 7 0 1.556664 -1.067905 0.257503 7 7 0 -1.856143 2.696932 -0.348555 8 7 0 -3.727599 3.486289 0.631662 9 7 0 8.614641 0.925707 -1.746735 10 6 0 -1.498096 -0.215774 -0.101166 11 6 0 -0.872858 -1.581961 0.305567 12 6 0 -1.383119 0.793856 1.069009 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802211 -2.535809 -0.888255 15 6 0 0.489650 -1.405096 0.914495 16 6 0 -3.934390 -0.804865 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963622 1.077727 19 6 0 -5.274434 -0.975574 0.157839 20 6 0 -4.752175 -0.367042 -2.134489 21 6 0 -3.262348 2.458919 1.325590 22 6 0 2.412401 -1.232685 2.402216 23 6 0 -5.660138 -0.748950 -1.156822 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836979 3.584899 -0.382929 26 6 0 5.139968 -0.644417 1.221750 27 6 0 3.983770 -0.110222 -0.833639 28 6 0 6.343019 -0.258746 0.652406 29 6 0 5.181409 0.276607 -1.414886 30 6 0 6.368677 0.205272 -0.671806 31 6 0 7.606502 0.602155 -1.264208 32 1 0 -1.530521 -2.008503 1.069790 33 1 0 -0.332804 1.064114 1.200458 34 1 0 -1.767355 0.383380 2.001388 35 1 0 -0.134129 -2.134892 -1.651942 36 1 0 -1.794078 -2.674783 -1.326379 37 1 0 -0.424086 -3.510686 -0.569711 38 1 0 -0.986163 1.226165 -1.277071 39 1 0 -2.686431 0.085482 -2.517367 40 1 0 -5.988631 -1.272234 0.917226 41 1 0 -5.088480 -0.200754 -3.152145 42 1 0 -3.688660 2.036080 2.224214 43 1 0 3.095737 -1.208282 3.239751 44 1 0 -2.901160 4.328368 -1.165347 45 1 0 5.137414 -1.015899 2.241458 46 1 0 3.058491 -0.057212 -1.397233 47 1 0 7.264477 -0.319096 1.222482 48 1 0 5.205230 0.635590 -2.438859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998342 3.469679 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058262 4.821954 7 N 5.869334 4.597890 6.344511 2.786947 1.350853 8 N 7.094774 4.646823 5.845665 4.734368 2.188120 9 N 9.345097 12.818358 15.677722 9.422715 11.094872 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593678 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952766 4.108483 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255715 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884356 3.518425 5.730083 4.167303 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624504 11.079230 5.080037 6.605359 25 C 7.016363 5.127490 6.190909 3.986114 2.087605 26 C 4.702530 8.726944 12.394679 6.453918 7.754286 27 C 4.966934 8.028583 10.985260 4.783677 6.667197 28 C 6.076923 9.995601 13.482199 7.370347 8.775880 29 C 6.285607 9.389608 12.192528 5.955127 7.828008 30 C 6.759391 10.295900 13.392910 7.158679 8.811051 31 C 8.183900 11.682309 14.639472 8.382985 10.051279 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240762 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379125 3.357397 2.058598 35 H 4.400992 4.957240 6.931045 2.534101 5.181469 36 H 4.822332 3.915583 5.456060 3.126525 5.120290 37 H 3.893469 4.629783 7.088338 3.855409 5.911146 38 H 5.144769 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781561 3.095909 5.749310 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614040 44 H 7.957866 6.128133 6.627737 4.578197 3.128794 45 H 4.435003 8.714055 12.651613 6.959122 8.009768 46 H 4.893672 7.394512 10.048199 3.847879 5.989554 47 H 6.780416 10.862839 14.484712 8.413559 9.693839 48 H 7.109543 9.857662 12.293329 6.112253 8.126529 6 7 8 9 10 6 N 0.000000 7 N 5.117476 0.000000 8 N 6.985994 2.255273 0.000000 9 N 7.603058 10.711184 12.827479 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573097 2.419698 3.596811 10.387541 1.549800 13 C 4.631684 3.311441 4.126223 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069567 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152961 4.299282 12.859797 2.570127 17 C 5.441037 3.591338 4.417496 12.085589 2.544990 18 C 1.375851 5.983025 7.794586 6.859176 4.382755 19 C 6.832450 5.042663 4.746096 14.147391 3.860714 20 C 6.783383 4.578700 4.852783 13.434780 3.840093 21 C 6.066480 2.199277 1.324192 12.363364 3.507449 22 C 2.315002 6.420989 7.943750 7.767898 4.753211 23 C 7.360997 5.195938 4.987046 14.384776 4.326810 24 C 2.449058 6.710298 8.679663 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835154 4.039445 26 C 3.734860 7.910502 9.800238 4.832240 6.782163 27 C 2.828178 6.497693 8.634072 4.832376 5.531592 28 C 4.870305 8.772925 10.744443 3.509854 7.877359 29 C 4.212288 7.518123 9.688180 3.509777 6.825253 30 C 5.063602 8.600031 10.695742 2.592075 7.898673 31 C 6.457959 9.734894 11.847970 1.163556 9.214953 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000793 2.717738 4.208930 9.421352 2.165697 34 H 4.024483 3.298884 3.917493 11.051171 2.202775 35 H 2.764638 5.292511 7.051634 9.269155 2.819278 36 H 4.039581 5.460340 6.747683 11.021872 2.763237 37 H 3.251897 6.374498 7.830336 10.137334 3.497068 38 H 3.752818 1.944779 4.033224 9.616980 1.929771 39 H 5.199429 3.494681 4.750358 11.358437 2.709414 40 H 7.576838 5.868043 5.276111 15.006105 4.724208 41 H 7.519015 5.167659 5.455591 13.820984 4.711640 42 H 6.404381 3.227070 2.154261 12.975846 3.908556 43 H 3.358906 7.255876 8.683261 7.738039 5.766289 44 H 7.142581 2.102568 2.149731 12.022053 4.873427 45 H 4.093965 8.330854 10.072219 5.636189 7.082237 46 H 2.452577 5.730502 7.919837 5.653237 4.739980 47 H 5.837039 9.733976 11.647134 3.491236 8.862584 48 H 4.846060 7.647320 9.866611 3.491029 7.150119 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405244 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991719 5.401583 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529296 6.983053 5.318081 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681514 8.288639 6.583234 4.722128 27 C 5.201023 5.765495 6.972090 5.365824 4.116011 28 C 7.344390 7.808632 9.383131 7.655910 5.970321 29 C 6.562650 7.037778 8.237595 6.632551 5.501522 30 C 7.522586 7.966632 9.363552 7.679975 6.298619 31 C 8.895734 9.289453 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745633 1.088787 2.860741 4.219384 3.077995 35 H 2.164092 4.188211 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569140 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867838 8.570205 6.883631 4.849126 46 H 4.547514 5.151171 6.112414 4.616007 3.709424 47 H 8.285637 8.720271 10.375142 8.627890 6.868226 48 H 7.027984 7.465691 8.477386 6.967890 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089831 6.841512 4.148238 4.709329 22 C 6.649001 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604020 4.079879 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461377 2.478636 9.351268 8.836001 28 C 10.293575 10.057479 3.777462 11.650049 11.440360 29 C 9.370671 8.620125 3.758613 10.647351 9.980391 30 C 10.414932 9.856684 4.267142 11.732210 11.231222 31 C 11.754553 11.065541 5.695634 13.054883 12.427133 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908919 4.160679 4.715590 4.188679 5.155362 35 H 4.549896 3.809624 4.075509 5.571541 4.968350 36 H 3.360702 2.987451 5.339866 4.147661 3.837844 37 H 4.551792 4.617569 4.323276 5.521051 5.573454 38 H 3.982395 2.865563 4.858827 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590759 7.111391 3.981789 5.089631 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604828 7.995157 5.959451 5.139296 45 H 9.246095 9.484363 2.740921 10.618365 10.833924 46 H 7.275667 6.488783 2.666218 8.526387 7.851499 47 H 11.234816 11.094564 4.655227 12.601140 12.476838 48 H 9.698068 8.689643 4.628241 10.916137 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861812 2.536286 9.745706 0.000000 25 C 2.089930 7.649977 5.229855 8.001260 0.000000 26 C 8.957700 3.029717 11.059422 1.403645 9.170267 27 C 7.985548 3.768273 9.670439 1.403644 7.770437 28 C 10.005096 4.411366 12.148636 2.425168 10.005893 29 C 9.141648 4.951327 10.893002 2.426062 8.735233 30 C 10.090846 5.212434 12.076348 2.799646 9.810680 31 C 11.326364 6.617250 13.335694 4.228164 10.896775 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633287 3.890035 34 H 2.645670 4.499187 5.139087 5.983982 4.132650 35 H 6.305121 4.871857 5.718632 4.864516 6.452272 36 H 5.961849 5.803149 4.322499 6.375426 6.415712 37 H 6.876342 4.697584 5.948792 5.370088 7.496951 38 H 3.670769 5.579726 5.075586 5.537400 3.128680 39 H 4.553372 7.206799 3.374950 7.310343 4.101757 40 H 4.639061 8.531360 2.164118 9.965966 5.934228 41 H 5.518943 9.390368 2.146771 9.746293 5.202786 42 H 1.080768 6.923832 4.803595 8.249630 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443667 44 H 3.135293 8.478605 5.778512 8.579545 1.081222 45 H 9.136147 2.738346 11.322840 2.164599 9.573176 46 H 7.327870 4.029266 8.749330 2.148207 7.003595 47 H 10.887701 5.076324 13.148822 3.409846 10.947965 48 H 9.444336 5.892908 11.028000 3.411110 8.809223 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513011 8.386375 33 H 5.733303 4.914207 6.827659 6.153596 7.010909 34 H 7.026757 6.430899 8.246832 7.743878 8.565788 35 H 6.188353 4.661116 7.126246 5.841786 6.980224 36 H 7.661354 6.340607 8.715800 7.574692 8.680655 37 H 6.510263 5.573330 7.606733 6.817586 7.743410 38 H 6.875512 5.165540 7.723002 6.241763 7.449983 39 H 8.704382 6.882211 9.575851 7.947006 9.242047 40 H 11.150453 10.191398 12.376060 11.515531 12.546359 41 H 11.133236 9.364261 12.048117 10.426723 11.729595 42 H 9.280876 8.533654 10.410157 9.747662 10.624915 43 H 2.927311 4.311245 4.259202 5.312303 5.292500 44 H 9.751234 8.198376 10.478582 9.044720 10.157430 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325897 3.300390 0.000000 34 H 9.928805 2.577803 1.778433 0.000000 35 H 8.219436 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049205 2.483690 4.906183 4.855788 1.774291 38 H 8.615303 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311449 4.507716 4.620886 3.491886 40 H 13.896029 4.521075 6.125939 4.662149 6.451356 41 H 12.859686 5.809627 6.569741 6.158732 5.526038 42 H 11.908228 4.727464 3.640682 2.544107 6.712398 43 H 6.626486 5.172170 4.591011 5.264655 5.934585 44 H 11.149232 6.857873 4.780046 5.184270 7.047479 45 H 4.583033 6.842472 5.944192 7.049216 6.648299 46 H 4.597484 5.563521 4.416588 5.918913 3.817650 47 H 2.673820 8.957086 7.722203 9.092533 8.142407 48 H 2.673393 8.041902 6.640639 8.270208 6.066594 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393825 0.000000 40 H 4.959353 6.179467 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224163 4.235921 43 H 6.849121 5.674700 6.556685 8.261458 9.376777 44 H 7.091945 8.242660 3.647377 4.458267 6.725796 45 H 7.970380 6.712445 7.409798 9.223449 11.207506 46 H 5.513994 4.973894 4.245082 5.854843 9.417187 47 H 9.700690 8.515410 8.758348 10.638173 13.290844 48 H 7.822180 7.237024 6.327075 7.911201 11.840846 41 42 43 44 45 41 H 0.000000 42 H 5.989003 0.000000 43 H 10.433257 7.588494 0.000000 44 H 5.407835 4.166997 9.274812 0.000000 45 H 11.589837 9.338868 2.280799 10.236512 0.000000 46 H 8.335073 7.938563 4.777862 7.403007 4.298962 47 H 13.105224 11.248178 4.715762 11.429821 2.459318 48 H 10.352232 10.139374 6.332174 8.998444 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821382870 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278839271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1591 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 814 243. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001300 -0.000001769 -0.000001380 2 9 0.000000862 -0.000001230 0.000001055 3 9 -0.000000720 0.000000872 0.000002756 4 8 -0.000000573 0.000000764 0.000000602 5 7 0.000000219 -0.000000561 0.000002542 6 7 0.000000096 -0.000000173 -0.000001419 7 7 -0.000000093 0.000000164 0.000002644 8 7 0.000000333 -0.000000619 0.000004214 9 7 -0.000000949 0.000001254 -0.000003439 10 6 -0.000000073 0.000000014 0.000000575 11 6 0.000000145 -0.000000232 -0.000000611 12 6 0.000000530 -0.000000775 0.000001213 13 6 -0.000000264 0.000000248 0.000001177 14 6 -0.000000381 0.000000577 -0.000001286 15 6 0.000000581 -0.000000585 -0.000001220 16 6 0.000000292 -0.000000361 0.000001301 17 6 -0.000000783 0.000001108 0.000001612 18 6 0.000000444 -0.000000708 -0.000001958 19 6 0.000000132 -0.000000197 0.000001955 20 6 -0.000000976 0.000001353 0.000002034 21 6 0.000000599 -0.000000884 0.000003193 22 6 0.000001186 -0.000001599 -0.000001898 23 6 -0.000000559 0.000000666 0.000002267 24 6 0.000000304 -0.000000283 -0.000002228 25 6 -0.000000332 0.000000291 0.000003792 26 6 0.000000615 -0.000000788 -0.000002870 27 6 -0.000000423 0.000000624 -0.000001964 28 6 0.000000304 -0.000000425 -0.000003083 29 6 -0.000000774 0.000001042 -0.000002334 30 6 -0.000000444 0.000000487 -0.000002827 31 6 -0.000000266 0.000001047 -0.000003390 32 1 0.000000560 -0.000000753 -0.000000579 33 1 0.000000581 -0.000000815 0.000000901 34 1 0.000000971 -0.000001364 0.000001126 35 1 -0.000000757 0.000001083 -0.000001329 36 1 -0.000000579 0.000000847 -0.000000894 37 1 -0.000000212 0.000000360 -0.000002116 38 1 -0.000000620 0.000000831 0.000001312 39 1 -0.000001214 0.000001626 0.000001374 40 1 0.000000461 -0.000000715 0.000002053 41 1 -0.000001512 0.000002018 0.000002327 42 1 0.000001084 -0.000001536 0.000003108 43 1 0.000001586 -0.000002137 -0.000002258 44 1 -0.000000600 0.000000719 0.000004305 45 1 0.000001106 -0.000001445 -0.000003140 46 1 -0.000000661 0.000000975 -0.000001472 47 1 0.000000630 -0.000000732 -0.000003685 48 1 -0.000001156 0.000001714 -0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004305 RMS 0.000001497 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 0.000000037 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -1.36D-11 DEPred=-4.66D-12 R= 2.93D+00 Trust test= 2.93D+00 RLast= 5.95D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00277 0.00296 0.00344 0.00610 Eigenvalues --- 0.00715 0.01022 0.01181 0.01451 0.01539 Eigenvalues --- 0.01810 0.01907 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02150 0.02167 0.02172 Eigenvalues --- 0.02184 0.02197 0.02205 0.02215 0.02222 Eigenvalues --- 0.02244 0.02252 0.02256 0.02269 0.02425 Eigenvalues --- 0.02482 0.02510 0.02784 0.03534 0.04056 Eigenvalues --- 0.04905 0.05108 0.05417 0.05579 0.05642 Eigenvalues --- 0.05681 0.05912 0.06300 0.06702 0.06816 Eigenvalues --- 0.07864 0.08397 0.08641 0.09115 0.12301 Eigenvalues --- 0.12948 0.15187 0.15519 0.15965 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16058 0.16112 0.16181 0.16327 0.17238 Eigenvalues --- 0.17677 0.19742 0.20524 0.21346 0.22117 Eigenvalues --- 0.22385 0.22754 0.22893 0.23787 0.24144 Eigenvalues --- 0.24426 0.24652 0.24956 0.25002 0.25091 Eigenvalues --- 0.25300 0.25720 0.25771 0.26456 0.27347 Eigenvalues --- 0.27902 0.28707 0.30382 0.31313 0.32039 Eigenvalues --- 0.33008 0.33505 0.34256 0.34309 0.34452 Eigenvalues --- 0.34485 0.34675 0.34912 0.35060 0.35343 Eigenvalues --- 0.35357 0.35379 0.35455 0.35537 0.35549 Eigenvalues --- 0.35628 0.35901 0.35935 0.36161 0.36264 Eigenvalues --- 0.36921 0.40013 0.41578 0.42073 0.42369 Eigenvalues --- 0.43132 0.44204 0.44857 0.45379 0.45914 Eigenvalues --- 0.46273 0.46547 0.47041 0.47421 0.47635 Eigenvalues --- 0.48388 0.49119 0.49671 0.49706 0.52127 Eigenvalues --- 0.53053 0.53761 0.55320 0.56364 0.61073 Eigenvalues --- 0.63684 0.67147 1.25896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.29113779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77051 0.22949 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 -0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 -0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 -0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 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0.00000 1.92659 A55 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 -0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 0.00000 -0.00000 0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08497 0.00000 -0.00000 0.00000 0.00000 2.08497 A62 2.12951 -0.00000 0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 -0.00000 -0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 -0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 -0.00000 0.00000 0.00000 2.10808 A70 2.09976 -0.00000 -0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 -0.00000 -0.00000 -0.00000 2.10866 A73 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0.00000 0.00000 0.00000 0.00000 -3.13633 D81 0.00082 0.00000 0.00000 0.00000 0.00000 0.00082 D82 -3.14083 0.00000 0.00000 -0.00000 -0.00000 -3.14083 D83 3.13574 -0.00000 -0.00000 0.00000 0.00000 3.13574 D84 -0.00591 -0.00000 0.00000 0.00000 0.00000 -0.00591 D85 0.00292 -0.00000 -0.00000 -0.00000 -0.00000 0.00292 D86 -3.12650 0.00000 0.00000 0.00000 0.00000 -3.12650 D87 3.13058 -0.00000 -0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D89 -2.96829 0.00000 0.00000 -0.00000 -0.00000 -2.96829 D90 0.17531 0.00000 0.00000 -0.00000 0.00000 0.17531 D91 0.18776 0.00000 0.00000 -0.00000 0.00000 0.18776 D92 -2.95183 0.00000 0.00000 -0.00000 0.00000 -2.95183 D93 -3.14080 -0.00000 -0.00000 0.00000 0.00000 -3.14080 D94 0.00072 -0.00000 -0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.13995 -0.00000 -0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 -0.00000 0.00000 -0.00000 -0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 -0.00000 -0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D102 0.02228 0.00000 0.00000 0.00000 0.00000 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 -0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 -0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12502 0.00000 -0.00000 0.00000 0.00000 3.12502 D112 -0.01036 -0.00000 -0.00000 0.00000 0.00000 -0.01036 D113 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 0.00000 0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.431271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631692 2.627289 2 9 0 -3.562802 -1.020790 1.750590 3 9 0 -6.953377 -0.906718 -1.482007 4 8 0 -0.769936 0.276650 -1.202658 5 7 0 -2.140100 1.986269 0.764604 6 7 0 1.556663 -1.067907 0.257502 7 7 0 -1.856140 2.696930 -0.348559 8 7 0 -3.727592 3.486290 0.631661 9 7 0 8.614638 0.925719 -1.746730 10 6 0 -1.498095 -0.215776 -0.101168 11 6 0 -0.872859 -1.581964 0.305565 12 6 0 -1.383115 0.793854 1.069005 13 6 0 -2.971803 -0.418685 -0.466373 14 6 0 -0.802213 -2.535813 -0.888256 15 6 0 0.489649 -1.405100 0.914494 16 6 0 -3.934389 -0.804862 0.467165 17 6 0 -3.417726 -0.206994 -1.772071 18 6 0 2.656356 -0.963625 1.077726 19 6 0 -5.274435 -0.975569 0.157843 20 6 0 -4.752177 -0.367043 -2.134487 21 6 0 -3.262341 2.458920 1.325589 22 6 0 2.412400 -1.232691 2.402215 23 6 0 -5.660140 -0.748948 -1.156818 24 6 0 3.943575 -0.572026 0.491254 25 6 0 -2.836975 3.584899 -0.382933 26 6 0 5.139966 -0.644418 1.221750 27 6 0 3.983768 -0.110219 -0.833637 28 6 0 6.343017 -0.258744 0.652408 29 6 0 5.181407 0.276613 -1.414883 30 6 0 6.368675 0.205277 -0.671804 31 6 0 7.606499 0.602164 -1.264204 32 1 0 -1.530522 -2.008505 1.069788 33 1 0 -0.332799 1.064111 1.200452 34 1 0 -1.767350 0.383380 2.001385 35 1 0 -0.134130 -2.134897 -1.651943 36 1 0 -1.794081 -2.674785 -1.326380 37 1 0 -0.424089 -3.510690 -0.569711 38 1 0 -0.986162 1.226160 -1.277076 39 1 0 -2.686433 0.085476 -2.517368 40 1 0 -5.988631 -1.272226 0.917231 41 1 0 -5.088483 -0.200757 -3.152143 42 1 0 -3.688651 2.036083 2.224214 43 1 0 3.095736 -1.208289 3.239750 44 1 0 -2.901156 4.328367 -1.165351 45 1 0 5.137413 -1.015903 2.241458 46 1 0 3.058489 -0.057208 -1.397231 47 1 0 7.264475 -0.319094 1.222484 48 1 0 5.205228 0.635598 -2.438856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455191 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545125 4.266747 6.301852 0.000000 5 N 4.998344 3.469676 6.048493 2.944531 0.000000 6 N 2.562163 5.332959 8.687500 3.058261 4.821950 7 N 5.869337 4.597887 6.344510 2.786948 1.350853 8 N 7.094775 4.646820 5.845666 4.734368 2.188120 9 N 9.345097 12.818354 15.677723 9.422714 11.094862 10 C 3.815613 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104643 6.373701 2.395783 3.814302 12 C 3.593680 2.916938 6.358257 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952765 4.108486 6.390877 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982812 4.294115 16 C 5.235373 1.353471 3.594987 3.737879 3.331419 17 C 6.233551 3.618349 3.615878 2.751170 3.588516 18 C 2.536675 6.255712 9.944970 4.298593 5.639673 19 C 6.555259 2.338499 2.347913 4.869243 4.354847 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884357 3.518422 5.730084 4.167303 1.340719 22 C 1.712463 6.014362 10.144516 5.039889 5.811087 23 C 7.506468 3.595239 1.342796 4.996803 4.854271 24 C 3.975643 7.624501 11.079230 5.080036 6.605353 25 C 7.016365 5.127487 6.190909 3.986114 2.087605 26 C 4.702530 8.726941 12.394678 6.453919 7.754280 27 C 4.966934 8.028580 10.985260 4.783675 6.667188 28 C 6.076923 9.995597 13.482198 7.370347 8.775873 29 C 6.285607 9.389604 12.192528 5.955125 7.827998 30 C 6.759391 10.295896 13.392910 7.158678 8.811042 31 C 8.183901 11.682305 14.639472 8.382984 10.051269 32 H 2.797330 2.359922 6.093681 3.311259 4.052523 33 H 3.240767 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379127 3.357397 2.058598 35 H 4.400990 4.957243 6.931048 2.534101 5.181469 36 H 4.822331 3.915587 5.456062 3.126524 5.120290 37 H 3.893467 4.629786 7.088339 3.855409 5.911146 38 H 5.144772 4.566686 6.340253 0.976658 2.465319 39 H 6.427306 4.495255 4.501470 2.331946 3.831819 40 H 6.973467 2.577277 2.611642 5.841894 5.045025 41 H 8.347553 5.199707 2.601070 4.762170 5.368142 42 H 5.781561 3.095906 5.749312 4.833007 2.128604 43 H 2.449301 6.825605 11.107232 6.073174 6.614040 44 H 7.957869 6.128130 6.627736 4.578198 3.128794 45 H 4.435003 8.714053 12.651613 6.959123 8.009764 46 H 4.893672 7.394509 10.048199 3.847877 5.989545 47 H 6.780416 10.862836 14.484712 8.413559 9.693832 48 H 7.109543 9.857658 12.293330 6.112251 8.126519 6 7 8 9 10 6 N 0.000000 7 N 5.117473 0.000000 8 N 6.985990 2.255273 0.000000 9 N 7.603059 10.711174 12.827467 0.000000 10 C 3.191602 2.945039 4.383262 10.309135 0.000000 11 C 2.483776 4.438879 5.826065 10.025617 1.556541 12 C 3.573092 2.419698 3.596811 10.387532 1.549800 13 C 4.631684 3.311441 4.126224 11.734239 1.531784 14 C 3.005296 5.365038 6.865400 10.069571 2.546827 15 C 1.297635 4.891285 6.464581 8.861731 2.529266 16 C 5.501346 4.152959 4.299280 12.859795 2.570127 17 C 5.441037 3.591339 4.417499 12.085589 2.544990 18 C 1.375851 5.983023 7.794582 6.859177 4.382754 19 C 6.832449 5.042661 4.746095 14.147390 3.860714 20 C 6.783383 4.578701 4.852786 13.434781 3.840093 21 C 6.066475 2.199278 1.324191 12.363352 3.507449 22 C 2.315002 6.420990 7.943749 7.767898 4.753211 23 C 7.360997 5.195938 4.987047 14.384776 4.326809 24 C 2.449058 6.710294 8.679657 5.391720 5.485403 25 C 6.431393 1.323521 1.353633 11.835143 4.039445 26 C 3.734860 7.910498 9.800232 4.832241 6.782161 27 C 2.828178 6.497685 8.634064 4.832376 5.531589 28 C 4.870306 8.772919 10.744434 3.509855 7.877357 29 C 4.212288 7.518114 9.688170 3.509778 6.825250 30 C 5.063602 8.600023 10.695732 2.592075 7.898670 31 C 6.457960 9.734885 11.847958 1.163556 9.214951 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000787 2.717738 4.208930 9.421341 2.165697 34 H 4.024478 3.298884 3.917492 11.051161 2.202775 35 H 2.764639 5.292511 7.051636 9.269159 2.819278 36 H 4.039582 5.460340 6.747684 11.021876 2.763237 37 H 3.251900 6.374498 7.830336 10.137342 3.497067 38 H 3.752817 1.944780 4.033225 9.616975 1.929771 39 H 5.199429 3.494683 4.750362 11.358437 2.709413 40 H 7.576837 5.868041 5.276109 15.006103 4.724208 41 H 7.519015 5.167660 5.455595 13.820986 4.711640 42 H 6.404376 3.227069 2.154261 12.975833 3.908556 43 H 3.358906 7.255878 8.683260 7.738039 5.766290 44 H 7.142579 2.102568 2.149731 12.022043 4.873428 45 H 4.093965 8.330852 10.072214 5.636189 7.082236 46 H 2.452577 5.730494 7.919828 5.653237 4.739977 47 H 5.837039 9.733971 11.647126 3.491236 8.862582 48 H 4.846060 7.647309 9.866599 3.491030 7.150116 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060611 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405240 5.861516 4.277681 2.217242 19 C 4.445605 4.370749 2.449873 4.850717 5.829381 20 C 4.741202 4.791725 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401581 22 C 3.912909 4.504472 6.154758 4.781115 2.437214 23 C 5.074498 5.062358 2.795164 5.183094 6.522328 24 C 4.924682 5.529290 6.983052 5.318083 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681508 8.288638 6.583236 4.722128 27 C 5.201023 5.765487 6.972088 5.365828 4.116011 28 C 7.344390 7.808625 9.383130 7.655912 5.970321 29 C 6.562651 7.037769 8.237593 6.632554 5.501522 30 C 7.522586 7.966624 9.363550 7.679978 6.298619 31 C 8.895735 9.289445 10.657352 8.983022 7.708787 32 H 1.094758 2.806234 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618243 34 H 2.745632 1.088787 2.860742 4.219384 3.077992 35 H 2.164092 4.188211 3.521839 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702874 3.786484 3.728878 39 H 3.746780 3.881045 2.131243 3.615999 4.907850 40 H 5.161511 5.050000 3.426973 5.635190 6.479643 41 H 5.624497 5.704130 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712009 6.238688 5.569138 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867834 8.570204 6.883632 4.849125 46 H 4.547515 5.151162 6.112412 4.616011 3.709424 47 H 8.285637 8.720265 10.375141 8.627892 6.868227 48 H 7.027984 7.465681 8.477384 6.967894 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620869 6.751911 0.000000 19 C 1.385836 2.786152 7.983969 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089834 6.841507 4.148237 4.709332 22 C 6.648999 7.243417 1.373384 8.011913 8.524211 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881441 7.710035 1.467730 9.232860 9.085848 25 C 4.604018 4.079881 7.280060 5.199184 4.727979 26 C 9.107089 9.076806 2.508178 10.473839 10.449678 27 C 8.054305 7.461377 2.478636 9.351267 8.836001 28 C 10.293572 10.057479 3.777463 11.650048 11.440360 29 C 9.370669 8.620124 3.758614 10.647349 9.980392 30 C 10.414930 9.856683 4.267143 11.732209 11.231222 31 C 11.754551 11.065542 5.695635 13.054881 12.427133 32 H 2.755084 3.857867 4.315296 3.989421 4.831236 33 H 4.123375 4.468599 3.614115 5.446751 5.718472 34 H 2.908920 4.160680 4.715584 4.188680 5.155363 35 H 4.549899 3.809625 4.075510 5.571544 4.968352 36 H 3.360705 2.987450 5.339867 4.147665 3.837844 37 H 4.551794 4.617568 4.323278 5.521053 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651982 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590761 7.111385 3.981789 5.089634 43 H 7.567869 8.279259 2.219743 8.922559 9.548814 44 H 5.484771 4.604829 7.995155 5.959449 5.139297 45 H 9.246094 9.484363 2.740921 10.618364 10.833924 46 H 7.275665 6.488783 2.666218 8.526386 7.851500 47 H 11.234814 11.094564 4.655227 12.601138 12.476838 48 H 9.698066 8.689643 4.628241 10.916136 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711921 8.835531 0.000000 24 C 7.861804 2.536286 9.745705 0.000000 25 C 2.089931 7.649977 5.229855 8.001255 0.000000 26 C 8.957693 3.029717 11.059421 1.403645 9.170263 27 C 7.985539 3.768273 9.670438 1.403645 7.770429 28 C 10.005087 4.411366 12.148636 2.425168 10.005887 29 C 9.141637 4.951327 10.893002 2.426062 8.735223 30 C 10.090835 5.212433 12.076348 2.799646 9.810672 31 C 11.326352 6.617250 13.335694 4.228164 10.896765 32 H 4.798179 4.233661 4.857777 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633280 3.890035 34 H 2.645670 4.499184 5.139088 5.983975 4.132650 35 H 6.305122 4.871857 5.718635 4.864518 6.452273 36 H 5.961851 5.803149 4.322501 6.375428 6.415712 37 H 6.876343 4.697584 5.948793 5.370092 7.496952 38 H 3.670770 5.579728 5.075586 5.537398 3.128681 39 H 4.553375 7.206800 3.374950 7.310343 4.101760 40 H 4.639059 8.531358 2.164118 9.965965 5.934225 41 H 5.518946 9.390369 2.146771 9.746294 5.202788 42 H 1.080768 6.923828 4.803597 8.249622 3.149825 43 H 7.585353 1.081207 9.808474 2.945825 8.443668 44 H 3.135294 8.478606 5.778511 8.579541 1.081222 45 H 9.136141 2.738346 11.322839 2.164599 9.573174 46 H 7.327860 4.029266 8.749330 2.148207 7.003587 47 H 10.887692 5.076324 13.148822 3.409846 10.947959 48 H 9.444324 5.892908 11.028000 3.411110 8.809212 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717220 3.717130 2.451724 2.451482 1.428519 32 H 6.810231 6.134649 8.076415 7.513012 8.386376 33 H 5.733297 4.914196 6.827651 6.153584 7.010899 34 H 7.026750 6.430890 8.246824 7.743869 8.565778 35 H 6.188355 4.661119 7.126248 5.841790 6.980227 36 H 7.661355 6.340610 8.715802 7.574695 8.680658 37 H 6.510266 5.573336 7.606737 6.817592 7.743416 38 H 6.875511 5.165536 7.722999 6.241758 7.449980 39 H 8.704383 6.882211 9.575852 7.947006 9.242048 40 H 11.150451 10.191396 12.376058 11.515529 12.546357 41 H 11.133236 9.364262 12.048118 10.426724 11.729596 42 H 9.280868 8.533645 10.410147 9.747651 10.624904 43 H 2.927311 4.311245 4.259202 5.312303 5.292499 44 H 9.751230 8.198369 10.478576 9.044711 10.157422 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325887 3.300392 0.000000 34 H 9.928796 2.577804 1.778433 0.000000 35 H 8.219440 3.061651 4.290604 4.728206 0.000000 36 H 9.955559 2.501003 4.743372 4.519637 1.775642 37 H 9.049212 2.483690 4.906182 4.855787 1.774291 38 H 8.615299 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311447 4.507716 4.620887 3.491886 40 H 13.896027 4.521075 6.125938 4.662150 6.451360 41 H 12.859688 5.809625 6.569742 6.158734 5.526039 42 H 11.908216 4.727464 3.640681 2.544107 6.712398 43 H 6.626486 5.172170 4.591012 5.264652 5.934584 44 H 11.149223 6.857873 4.780046 5.184270 7.047481 45 H 4.583033 6.842472 5.944188 7.049210 6.648299 46 H 4.597485 5.563521 4.416577 5.918904 3.817655 47 H 2.673820 8.957087 7.722196 9.092525 8.142409 48 H 2.673393 8.041902 6.640627 8.270199 6.066599 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984035 4.822245 0.000000 39 H 3.135887 4.673754 2.393826 0.000000 40 H 4.959357 6.179470 6.006797 4.954225 0.000000 41 H 4.506363 6.275442 4.730856 2.500942 4.303269 42 H 6.195837 7.016415 4.496494 5.224166 4.235920 43 H 6.849121 5.674700 6.556688 8.261459 9.376775 44 H 7.091945 8.242661 3.647378 4.458271 6.725793 45 H 7.970380 6.712447 7.409798 9.223450 11.207504 46 H 5.513997 4.973900 4.245076 5.854844 9.417186 47 H 9.700692 8.515414 8.758346 10.638174 13.290841 48 H 7.822184 7.237031 6.327069 7.911201 11.840844 41 42 43 44 45 41 H 0.000000 42 H 5.989006 0.000000 43 H 10.433257 7.588490 0.000000 44 H 5.407838 4.166997 9.274814 0.000000 45 H 11.589837 9.338861 2.280799 10.236510 0.000000 46 H 8.335075 7.938553 4.777862 7.402999 4.298962 47 H 13.105225 11.248169 4.715762 11.429816 2.459318 48 H 10.352234 10.139362 6.332174 8.998433 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865688 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822857704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280314090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3241 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2234 2034. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.81D-09 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001295 -0.000001756 -0.000001452 2 9 0.000000873 -0.000001247 0.000001075 3 9 -0.000000658 0.000000876 0.000002770 4 8 -0.000000547 0.000000790 0.000000589 5 7 0.000000427 -0.000000567 0.000002304 6 7 0.000000175 -0.000000160 -0.000001421 7 7 -0.000000254 0.000000220 0.000002773 8 7 0.000000208 -0.000000418 0.000004119 9 7 -0.000000791 0.000001291 -0.000003521 10 6 -0.000000018 0.000000059 0.000000613 11 6 0.000000197 -0.000000248 -0.000000621 12 6 0.000000516 -0.000000742 0.000001232 13 6 -0.000000165 0.000000262 0.000001182 14 6 -0.000000378 0.000000562 -0.000001276 15 6 0.000000394 -0.000000625 -0.000001126 16 6 0.000000207 -0.000000396 0.000001419 17 6 -0.000000873 0.000001130 0.000001477 18 6 0.000000615 -0.000000694 -0.000001861 19 6 0.000000073 -0.000000202 0.000001881 20 6 -0.000001035 0.000001337 0.000002084 21 6 0.000000616 -0.000000968 0.000003239 22 6 0.000001182 -0.000001567 -0.000001995 23 6 -0.000000523 0.000000680 0.000002238 24 6 0.000000242 -0.000000285 -0.000002256 25 6 -0.000000167 0.000000145 0.000003785 26 6 0.000000589 -0.000000739 -0.000002892 27 6 -0.000000357 0.000000591 -0.000001939 28 6 0.000000344 -0.000000320 -0.000003272 29 6 -0.000000604 0.000000997 -0.000002241 30 6 -0.000000270 0.000000543 -0.000002930 31 6 -0.000000807 0.000000881 -0.000003124 32 1 0.000000548 -0.000000751 -0.000000574 33 1 0.000000566 -0.000000835 0.000000898 34 1 0.000000963 -0.000001386 0.000001142 35 1 -0.000000751 0.000001091 -0.000001341 36 1 -0.000000593 0.000000844 -0.000000903 37 1 -0.000000213 0.000000359 -0.000002118 38 1 -0.000000641 0.000000815 0.000001329 39 1 -0.000001201 0.000001636 0.000001373 40 1 0.000000475 -0.000000717 0.000002054 41 1 -0.000001495 0.000002019 0.000002350 42 1 0.000001026 -0.000001578 0.000003203 43 1 0.000001580 -0.000002138 -0.000002277 44 1 -0.000000623 0.000000727 0.000004323 45 1 0.000001104 -0.000001437 -0.000003110 46 1 -0.000000663 0.000000962 -0.000001488 47 1 0.000000588 -0.000000724 -0.000003676 48 1 -0.000001175 0.000001681 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004323 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000022 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -1.41D-11 DEPred=-1.43D-12 R= 9.85D+00 Trust test= 9.85D+00 RLast= 1.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00106 0.00233 0.00337 0.00370 0.00648 Eigenvalues --- 0.00699 0.01007 0.01185 0.01458 0.01540 Eigenvalues --- 0.01810 0.01899 0.01924 0.02047 0.02061 Eigenvalues --- 0.02122 0.02129 0.02161 0.02168 0.02173 Eigenvalues --- 0.02183 0.02197 0.02205 0.02215 0.02222 Eigenvalues --- 0.02243 0.02251 0.02257 0.02267 0.02433 Eigenvalues --- 0.02456 0.02511 0.02792 0.03519 0.04024 Eigenvalues --- 0.04881 0.05025 0.05414 0.05616 0.05640 Eigenvalues --- 0.05677 0.05925 0.06299 0.06700 0.06759 Eigenvalues --- 0.07772 0.08532 0.08638 0.09169 0.12711 Eigenvalues --- 0.14145 0.15237 0.15425 0.15968 0.15996 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16012 Eigenvalues --- 0.16063 0.16108 0.16234 0.16329 0.17238 Eigenvalues --- 0.17783 0.19488 0.20638 0.21407 0.22086 Eigenvalues --- 0.22522 0.22754 0.23003 0.23774 0.24120 Eigenvalues --- 0.24474 0.24676 0.24968 0.25003 0.25109 Eigenvalues --- 0.25289 0.25748 0.25888 0.26405 0.27433 Eigenvalues --- 0.27915 0.28611 0.30388 0.31925 0.32150 Eigenvalues --- 0.33074 0.33674 0.34257 0.34452 0.34459 Eigenvalues --- 0.34506 0.34661 0.34899 0.35080 0.35343 Eigenvalues --- 0.35358 0.35401 0.35467 0.35543 0.35574 Eigenvalues --- 0.35640 0.35906 0.35954 0.36228 0.36245 Eigenvalues --- 0.37048 0.40524 0.41589 0.42183 0.42459 Eigenvalues --- 0.43141 0.44599 0.44828 0.45443 0.46224 Eigenvalues --- 0.46542 0.46731 0.47262 0.47427 0.47714 Eigenvalues --- 0.49040 0.49458 0.49697 0.49941 0.52162 Eigenvalues --- 0.52838 0.53722 0.55352 0.56382 0.61311 Eigenvalues --- 0.63650 0.67409 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.87882728D-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: 0.68198 0.31802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 0.00000 0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 -0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45217 0.00000 0.00000 -0.00000 0.00000 2.45218 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 -0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 0.00000 2.50236 R14 2.55800 0.00000 -0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 -0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 -0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 -0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 -0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 -0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 -0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 -0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 -0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 -0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 -0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 -0.00000 -0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90658 -0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 -0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 -0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 -0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 -0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 -0.00000 -0.00000 -0.00000 1.89365 A36 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0.00000 0.00000 1.92659 A55 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 0.00000 -0.00000 0.00000 -0.00000 2.21514 A57 1.92150 0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10880 -0.00000 -0.00000 0.00000 -0.00000 2.10880 A59 2.25282 -0.00000 -0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 -0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 -0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 -0.00000 0.00000 -0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 0.00000 2.00342 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 -0.00000 -0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 0.00000 -0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 0.00000 0.00000 0.00000 2.10866 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.007896D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762350 -1.631682 2.627292 2 9 0 -3.562804 -1.020795 1.750588 3 9 0 -6.953374 -0.906724 -1.482014 4 8 0 -0.769935 0.276656 -1.202653 5 7 0 -2.140107 1.986270 0.764608 6 7 0 1.556665 -1.067904 0.257503 7 7 0 -1.856145 2.696933 -0.348554 8 7 0 -3.727602 3.486287 0.631662 9 7 0 8.614642 0.925704 -1.746736 10 6 0 -1.498096 -0.215773 -0.101166 11 6 0 -0.872858 -1.581960 0.305567 12 6 0 -1.383120 0.793856 1.069010 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802211 -2.535808 -0.888254 15 6 0 0.489650 -1.405094 0.914496 16 6 0 -3.934390 -0.804865 0.467162 17 6 0 -3.417724 -0.206992 -1.772071 18 6 0 2.656357 -0.963622 1.077727 19 6 0 -5.274434 -0.975574 0.157839 20 6 0 -4.752175 -0.367043 -2.134489 21 6 0 -3.262350 2.458918 1.325590 22 6 0 2.412401 -1.232683 2.402217 23 6 0 -5.660137 -0.748952 -1.156823 24 6 0 3.943577 -0.572026 0.491254 25 6 0 -2.836982 3.584899 -0.382929 26 6 0 5.139969 -0.644420 1.221749 27 6 0 3.983770 -0.110220 -0.833638 28 6 0 6.343020 -0.258750 0.652405 29 6 0 5.181409 0.276608 -1.414886 30 6 0 6.368678 0.205270 -0.671807 31 6 0 7.606503 0.602152 -1.264209 32 1 0 -1.530520 -2.008502 1.069790 33 1 0 -0.332805 1.064115 1.200459 34 1 0 -1.767355 0.383380 2.001388 35 1 0 -0.134129 -2.134891 -1.651941 36 1 0 -1.794078 -2.674782 -1.326378 37 1 0 -0.424085 -3.510685 -0.569710 38 1 0 -0.986164 1.226166 -1.277071 39 1 0 -2.686431 0.085482 -2.517367 40 1 0 -5.988631 -1.272234 0.917225 41 1 0 -5.088479 -0.200755 -3.152146 42 1 0 -3.688662 2.036078 2.224213 43 1 0 3.095737 -1.208280 3.239751 44 1 0 -2.901163 4.328368 -1.165347 45 1 0 5.137415 -1.015904 2.241457 46 1 0 3.058491 -0.057207 -1.397231 47 1 0 7.264478 -0.319102 1.222480 48 1 0 5.205230 0.635593 -2.438859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545121 4.266747 6.301852 0.000000 5 N 4.998342 3.469678 6.048493 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821955 7 N 5.869334 4.597889 6.344511 2.786948 1.350853 8 N 7.094774 4.646821 5.845663 4.734367 2.188120 9 N 9.345097 12.818359 15.677723 9.422716 11.094876 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593678 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952766 4.108483 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255715 9.944970 4.298593 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884356 3.518423 5.730082 4.167302 1.340719 22 C 1.712463 6.014365 10.144517 5.039886 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624504 11.079230 5.080037 6.605361 25 C 7.016362 5.127488 6.190908 3.986114 2.087605 26 C 4.702530 8.726946 12.394679 6.453919 7.754289 27 C 4.966934 8.028584 10.985260 4.783677 6.667198 28 C 6.076923 9.995602 13.482199 7.370348 8.775884 29 C 6.285607 9.389608 12.192528 5.955128 7.828009 30 C 6.759391 10.295901 13.392910 7.158680 8.811054 31 C 8.183900 11.682310 14.639472 8.382986 10.051282 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240762 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379126 3.357397 2.058598 35 H 4.400992 4.957240 6.931044 2.534101 5.181469 36 H 4.822332 3.915583 5.456059 3.126526 5.120290 37 H 3.893469 4.629784 7.088337 3.855409 5.911146 38 H 5.144768 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331947 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781561 3.095906 5.749308 4.833006 2.128604 43 H 2.449301 6.825608 11.107233 6.073171 6.614041 44 H 7.957866 6.128131 6.627736 4.578197 3.128794 45 H 4.435003 8.714057 12.651614 6.959123 8.009772 46 H 4.893672 7.394512 10.048198 3.847879 5.989554 47 H 6.780416 10.862841 14.484713 8.413560 9.693843 48 H 7.109543 9.857662 12.293329 6.112254 8.126530 6 7 8 9 10 6 N 0.000000 7 N 5.117477 0.000000 8 N 6.985995 2.255273 0.000000 9 N 7.603058 10.711188 12.827484 0.000000 10 C 3.191603 2.945039 4.383262 10.309139 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573098 2.419698 3.596811 10.387543 1.549800 13 C 4.631684 3.311441 4.126222 11.734241 1.531784 14 C 3.005294 5.365038 6.865398 10.069567 2.546827 15 C 1.297635 4.891286 6.464582 8.861731 2.529266 16 C 5.501347 4.152960 4.299280 12.859798 2.570127 17 C 5.441037 3.591338 4.417495 12.085590 2.544990 18 C 1.375851 5.983027 7.794588 6.859176 4.382755 19 C 6.832450 5.042662 4.746094 14.147392 3.860714 20 C 6.783383 4.578701 4.852782 13.434781 3.840093 21 C 6.066480 2.199277 1.324191 12.363368 3.507448 22 C 2.315002 6.420989 7.943751 7.767898 4.753211 23 C 7.360997 5.195938 4.987045 14.384777 4.326809 24 C 2.449058 6.710301 8.679666 5.391720 5.485406 25 C 6.431397 1.323521 1.353633 11.835159 4.039445 26 C 3.734860 7.910506 9.800243 4.832241 6.782164 27 C 2.828178 6.497694 8.634074 4.832376 5.531592 28 C 4.870305 8.772929 10.744448 3.509855 7.877360 29 C 4.212288 7.518125 9.688183 3.509777 6.825254 30 C 5.063602 8.600034 10.695746 2.592075 7.898674 31 C 6.457959 9.734898 11.847974 1.163556 9.214955 32 H 3.327949 4.925327 5.933956 10.930083 2.141511 33 H 3.000794 2.717738 4.208930 9.421354 2.165697 34 H 4.024484 3.298884 3.917493 11.051173 2.202775 35 H 2.764638 5.292512 7.051634 9.269154 2.819278 36 H 4.039581 5.460340 6.747682 11.021872 2.763237 37 H 3.251897 6.374498 7.830335 10.137333 3.497068 38 H 3.752819 1.944779 4.033224 9.616982 1.929771 39 H 5.199429 3.494682 4.750357 11.358437 2.709414 40 H 7.576838 5.868043 5.276109 15.006106 4.724208 41 H 7.519015 5.167660 5.455591 13.820984 4.711640 42 H 6.404382 3.227069 2.154261 12.975849 3.908555 43 H 3.358906 7.255877 8.683262 7.738039 5.766290 44 H 7.142582 2.102568 2.149731 12.022059 4.873427 45 H 4.093965 8.330858 10.072224 5.636189 7.082238 46 H 2.452577 5.730502 7.919837 5.653237 4.739980 47 H 5.837039 9.733981 11.647140 3.491236 8.862585 48 H 4.846060 7.647321 9.866613 3.491029 7.150120 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405245 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741202 4.791724 2.440288 4.675346 6.152283 21 C 4.804041 2.523840 3.402372 5.991718 5.401583 22 C 3.912909 4.504474 6.154758 4.781115 2.437214 23 C 5.074498 5.062357 2.795164 5.183092 6.522328 24 C 4.924681 5.529298 6.983054 5.318081 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154060 6.681516 8.288640 6.583233 4.722128 27 C 5.201023 5.765495 6.972090 5.365825 4.116011 28 C 7.344390 7.808634 9.383132 7.655909 5.970321 29 C 6.562651 7.037779 8.237595 6.632551 5.501522 30 C 7.522586 7.966634 9.363552 7.679975 6.298619 31 C 8.895735 9.289455 10.657354 8.983017 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786485 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635187 6.479644 41 H 5.624497 5.704129 3.426542 5.380499 7.007391 42 H 4.969925 2.862365 3.712007 6.238686 5.569140 43 H 4.949628 5.364777 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867841 8.570206 6.883630 4.849125 46 H 4.547515 5.151170 6.112414 4.616008 3.709424 47 H 8.285637 8.720274 10.375143 8.627888 6.868226 48 H 7.027985 7.465691 8.477386 6.967891 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441048 4.089831 6.841514 4.148236 4.709328 22 C 6.649001 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604018 4.079879 7.280064 5.199185 4.727977 26 C 9.107092 9.076806 2.508178 10.473842 10.449678 27 C 8.054308 7.461377 2.478636 9.351268 8.836001 28 C 10.293576 10.057479 3.777462 11.650050 11.440360 29 C 9.370671 8.620125 3.758613 10.647351 9.980391 30 C 10.414933 9.856684 4.267142 11.732211 11.231222 31 C 11.754554 11.065542 5.695635 13.054883 12.427133 32 H 2.755085 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614121 5.446751 5.718472 34 H 2.908920 4.160679 4.715591 4.188680 5.155363 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360702 2.987450 5.339866 4.147660 3.837843 37 H 4.551792 4.617568 4.323275 5.521051 5.573453 38 H 3.982395 2.865563 4.858827 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349413 4.590758 7.111392 3.981787 5.089630 43 H 7.567871 8.279258 2.219743 8.922562 9.548814 44 H 5.484772 4.604827 7.995158 5.959450 5.139296 45 H 9.246096 9.484364 2.740921 10.618366 10.833924 46 H 7.275667 6.488782 2.666217 8.526387 7.851499 47 H 11.234817 11.094564 4.655227 12.601141 12.476838 48 H 9.698068 8.689643 4.628241 10.916138 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854914 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861814 2.536286 9.745706 0.000000 25 C 2.089930 7.649978 5.229854 8.001262 0.000000 26 C 8.957704 3.029717 11.059422 1.403645 9.170272 27 C 7.985549 3.768273 9.670439 1.403645 7.770438 28 C 10.005100 4.411366 12.148637 2.425168 10.005898 29 C 9.141650 4.951327 10.893002 2.426062 8.735235 30 C 10.090849 5.212433 12.076348 2.799646 9.810684 31 C 11.326368 6.617250 13.335695 4.228164 10.896780 32 H 4.798178 4.233661 4.857778 5.688929 5.924810 33 H 3.247055 3.775667 6.101185 4.633289 3.890035 34 H 2.645670 4.499188 5.139088 5.983983 4.132650 35 H 6.305120 4.871857 5.718631 4.864516 6.452272 36 H 5.961848 5.803149 4.322498 6.375426 6.415712 37 H 6.876342 4.697584 5.948791 5.370087 7.496951 38 H 3.670769 5.579726 5.075586 5.537401 3.128680 39 H 4.553372 7.206799 3.374950 7.310343 4.101757 40 H 4.639059 8.531360 2.164118 9.965967 5.934226 41 H 5.518942 9.390368 2.146771 9.746293 5.202786 42 H 1.080768 6.923833 4.803593 8.249632 3.149825 43 H 7.585356 1.081207 9.808475 2.945825 8.443668 44 H 3.135293 8.478606 5.778511 8.579548 1.081222 45 H 9.136151 2.738346 11.322840 2.164599 9.573181 46 H 7.327869 4.029266 8.749330 2.148207 7.003595 47 H 10.887706 5.076324 13.148823 3.409846 10.947971 48 H 9.444337 5.892908 11.028000 3.411110 8.809224 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810230 6.134649 8.076415 7.513012 8.386375 33 H 5.733306 4.914207 6.827662 6.153597 7.010911 34 H 7.026759 6.430899 8.246834 7.743879 8.565789 35 H 6.188352 4.661117 7.126245 5.841787 6.980223 36 H 7.661353 6.340608 8.715799 7.574692 8.680654 37 H 6.510261 5.573330 7.606731 6.817586 7.743409 38 H 6.875514 5.165540 7.723004 6.241764 7.449985 39 H 8.704382 6.882211 9.575851 7.947006 9.242047 40 H 11.150454 10.191398 12.376061 11.515531 12.546360 41 H 11.133235 9.364261 12.048117 10.426723 11.729594 42 H 9.280880 8.533655 10.410161 9.747664 10.624918 43 H 2.927311 4.311245 4.259203 5.312303 5.292499 44 H 9.751238 8.198378 10.478587 9.044722 10.157434 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325899 3.300390 0.000000 34 H 9.928807 2.577803 1.778433 0.000000 35 H 8.219436 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049205 2.483690 4.906183 4.855787 1.774291 38 H 8.615305 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311449 4.507716 4.620886 3.491885 40 H 13.896030 4.521075 6.125939 4.662150 6.451356 41 H 12.859686 5.809627 6.569741 6.158733 5.526036 42 H 11.908232 4.727462 3.640682 2.544107 6.712397 43 H 6.626486 5.172170 4.591012 5.264655 5.934585 44 H 11.149237 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944196 7.049219 6.648297 46 H 4.597485 5.563521 4.416587 5.918912 3.817652 47 H 2.673820 8.957086 7.722207 9.092535 8.142406 48 H 2.673393 8.041902 6.640640 8.270209 6.066595 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673755 2.393825 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506364 6.275442 4.730856 2.500942 4.303269 42 H 6.195834 7.016414 4.496493 5.224162 4.235919 43 H 6.849121 5.674700 6.556685 8.261458 9.376778 44 H 7.091945 8.242660 3.647377 4.458268 6.725795 45 H 7.970378 6.712442 7.409800 9.223449 11.207507 46 H 5.513995 4.973895 4.245081 5.854843 9.417187 47 H 9.700688 8.515407 8.758351 10.638173 13.290845 48 H 7.822181 7.237025 6.327076 7.911201 11.840846 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433256 7.588495 0.000000 44 H 5.407835 4.166997 9.274813 0.000000 45 H 11.589837 9.338872 2.280800 10.236517 0.000000 46 H 8.335073 7.938563 4.777861 7.403007 4.298962 47 H 13.105224 11.248183 4.715763 11.429827 2.459318 48 H 10.352232 10.139375 6.332174 8.998446 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821133602 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278589941 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3019 2448. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3154. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 767. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001310 -0.000001758 -0.000001452 2 9 0.000000878 -0.000001240 0.000001091 3 9 -0.000000660 0.000000880 0.000002773 4 8 -0.000000591 0.000000778 0.000000568 5 7 0.000000372 -0.000000505 0.000002287 6 7 0.000000183 -0.000000152 -0.000001468 7 7 -0.000000250 0.000000180 0.000002759 8 7 0.000000193 -0.000000429 0.000004165 9 7 -0.000000807 0.000001292 -0.000003510 10 6 -0.000000010 0.000000025 0.000000637 11 6 0.000000176 -0.000000207 -0.000000626 12 6 0.000000485 -0.000000732 0.000001243 13 6 -0.000000167 0.000000256 0.000001167 14 6 -0.000000374 0.000000564 -0.000001285 15 6 0.000000406 -0.000000655 -0.000001100 16 6 0.000000203 -0.000000396 0.000001378 17 6 -0.000000872 0.000001121 0.000001493 18 6 0.000000599 -0.000000688 -0.000001832 19 6 0.000000077 -0.000000193 0.000001879 20 6 -0.000001020 0.000001336 0.000002093 21 6 0.000000649 -0.000001022 0.000003300 22 6 0.000001174 -0.000001593 -0.000001984 23 6 -0.000000535 0.000000681 0.000002243 24 6 0.000000239 -0.000000286 -0.000002261 25 6 -0.000000114 0.000000132 0.000003756 26 6 0.000000582 -0.000000752 -0.000002874 27 6 -0.000000378 0.000000591 -0.000001954 28 6 0.000000336 -0.000000337 -0.000003214 29 6 -0.000000647 0.000000996 -0.000002264 30 6 -0.000000280 0.000000549 -0.000002923 31 6 -0.000000709 0.000000908 -0.000003175 32 1 0.000000551 -0.000000753 -0.000000579 33 1 0.000000562 -0.000000822 0.000000898 34 1 0.000000970 -0.000001381 0.000001128 35 1 -0.000000752 0.000001090 -0.000001336 36 1 -0.000000592 0.000000847 -0.000000898 37 1 -0.000000212 0.000000362 -0.000002114 38 1 -0.000000612 0.000000836 0.000001318 39 1 -0.000001195 0.000001625 0.000001378 40 1 0.000000476 -0.000000712 0.000002056 41 1 -0.000001498 0.000002018 0.000002341 42 1 0.000001035 -0.000001551 0.000003179 43 1 0.000001578 -0.000002133 -0.000002277 44 1 -0.000000626 0.000000733 0.000004313 45 1 0.000001103 -0.000001431 -0.000003115 46 1 -0.000000659 0.000000960 -0.000001486 47 1 0.000000598 -0.000000719 -0.000003670 48 1 -0.000001176 0.000001688 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004313 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000018 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00125 0.00231 0.00345 0.00372 0.00640 Eigenvalues --- 0.00707 0.01023 0.01234 0.01440 0.01539 Eigenvalues --- 0.01813 0.01895 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02129 0.02166 0.02167 0.02170 Eigenvalues --- 0.02183 0.02197 0.02204 0.02210 0.02222 Eigenvalues --- 0.02244 0.02250 0.02257 0.02267 0.02426 Eigenvalues --- 0.02478 0.02510 0.02793 0.03507 0.04057 Eigenvalues --- 0.04903 0.05070 0.05406 0.05616 0.05643 Eigenvalues --- 0.05680 0.05916 0.06298 0.06710 0.06809 Eigenvalues --- 0.07836 0.08489 0.08619 0.09163 0.12704 Eigenvalues --- 0.14093 0.15197 0.15631 0.15956 0.15995 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16059 0.16104 0.16235 0.16329 0.17209 Eigenvalues --- 0.17780 0.19598 0.20565 0.21794 0.22095 Eigenvalues --- 0.22553 0.22749 0.23147 0.23952 0.24160 Eigenvalues --- 0.24445 0.24618 0.24964 0.25004 0.25094 Eigenvalues --- 0.25272 0.25717 0.25871 0.26494 0.27406 Eigenvalues --- 0.27996 0.28708 0.30425 0.31892 0.32100 Eigenvalues --- 0.33038 0.33680 0.34242 0.34451 0.34455 Eigenvalues --- 0.34588 0.34658 0.34897 0.35157 0.35342 Eigenvalues --- 0.35358 0.35398 0.35464 0.35541 0.35556 Eigenvalues --- 0.35634 0.35904 0.35954 0.36192 0.36240 Eigenvalues --- 0.37106 0.40787 0.41601 0.42301 0.42546 Eigenvalues --- 0.43138 0.44498 0.44898 0.45471 0.46145 Eigenvalues --- 0.46534 0.46716 0.47272 0.47430 0.47702 Eigenvalues --- 0.49085 0.49260 0.49619 0.49856 0.52133 Eigenvalues --- 0.52879 0.53740 0.55281 0.56383 0.61404 Eigenvalues --- 0.63576 0.67197 1.26052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-5.51285675D-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= 1.25067808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 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-0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.439516D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631692 2.627286 2 9 0 -3.562803 -1.020796 1.750587 3 9 0 -6.953375 -0.906715 -1.482013 4 8 0 -0.769935 0.276658 -1.202653 5 7 0 -2.140104 1.986267 0.764614 6 7 0 1.556664 -1.067907 0.257500 7 7 0 -1.856144 2.696932 -0.348547 8 7 0 -3.727599 3.486285 0.631675 9 7 0 8.614641 0.925706 -1.746735 10 6 0 -1.498095 -0.215773 -0.101167 11 6 0 -0.872858 -1.581962 0.305561 12 6 0 -1.383117 0.793852 1.069011 13 6 0 -2.971803 -0.418682 -0.466373 14 6 0 -0.802211 -2.535806 -0.888264 15 6 0 0.489649 -1.405100 0.914491 16 6 0 -3.934389 -0.804863 0.467162 17 6 0 -3.417725 -0.206987 -1.772071 18 6 0 2.656356 -0.963625 1.077725 19 6 0 -5.274434 -0.975570 0.157838 20 6 0 -4.752176 -0.367036 -2.134489 21 6 0 -3.262346 2.458914 1.325600 22 6 0 2.412399 -1.232691 2.402214 23 6 0 -5.660138 -0.748945 -1.156822 24 6 0 3.943576 -0.572027 0.491253 25 6 0 -2.836981 3.584899 -0.382918 26 6 0 5.139962 -0.644385 1.221761 27 6 0 3.983775 -0.110255 -0.833650 28 6 0 6.343013 -0.258714 0.652417 29 6 0 5.181414 0.276573 -1.414898 30 6 0 6.368677 0.205271 -0.671807 31 6 0 7.606502 0.602154 -1.264208 32 1 0 -1.530522 -2.008507 1.069782 33 1 0 -0.332802 1.064110 1.200459 34 1 0 -1.767351 0.383374 2.001389 35 1 0 -0.134128 -2.134888 -1.651949 36 1 0 -1.794079 -2.674777 -1.326390 37 1 0 -0.424087 -3.510685 -0.569724 38 1 0 -0.986164 1.226168 -1.277069 39 1 0 -2.686431 0.085486 -2.517367 40 1 0 -5.988632 -1.272231 0.917225 41 1 0 -5.088480 -0.200746 -3.152145 42 1 0 -3.688656 2.036073 2.224223 43 1 0 3.095734 -1.208291 3.239749 44 1 0 -2.901163 4.328370 -1.165333 45 1 0 5.137405 -1.015839 2.241479 46 1 0 3.058499 -0.057269 -1.397253 47 1 0 7.264467 -0.319037 1.222502 48 1 0 5.205239 0.635531 -2.438880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455191 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545122 4.266746 6.301852 0.000000 5 N 4.998340 3.469675 6.048492 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058262 4.821954 7 N 5.869333 4.597885 6.344508 2.786947 1.350853 8 N 7.094771 4.646817 5.845662 4.734368 2.188120 9 N 9.345098 12.818357 15.677722 9.422715 11.094872 10 C 3.815611 2.887918 5.669587 1.409247 2.451679 11 C 2.840208 3.104643 6.373701 2.395782 3.814302 12 C 3.593676 2.916938 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108486 6.390876 2.830166 4.997110 15 C 1.749107 4.155613 7.835192 2.982811 4.294116 16 C 5.235373 1.353471 3.594987 3.737879 3.331418 17 C 6.233549 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255714 9.944970 4.298593 5.639674 19 C 6.555258 2.338499 2.347913 4.869243 4.354846 20 C 7.394851 4.115316 2.358444 4.140156 4.556945 21 C 5.884353 3.518419 5.730083 4.167303 1.340719 22 C 1.712463 6.014362 10.144516 5.039886 5.811084 23 C 7.506467 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624502 11.079230 5.080037 6.605357 25 C 7.016361 5.127484 6.190905 3.986114 2.087604 26 C 4.702530 8.726939 12.394677 6.453913 7.754268 27 C 4.966935 8.028587 10.985262 4.783684 6.667214 28 C 6.076924 9.995596 13.482197 7.370342 8.775864 29 C 6.285609 9.389611 12.192529 5.955133 7.828023 30 C 6.759392 10.295899 13.392909 7.158679 8.811050 31 C 8.183901 11.682308 14.639472 8.382985 10.051279 32 H 2.797331 2.359923 6.093681 3.311259 4.052522 33 H 3.240762 3.883604 7.410250 2.566343 2.075253 34 H 3.294179 2.293086 6.379127 3.357397 2.058598 35 H 4.400992 4.957243 6.931047 2.534101 5.181470 36 H 4.822333 3.915587 5.456061 3.126524 5.120289 37 H 3.893471 4.629786 7.088337 3.855409 5.911146 38 H 5.144769 4.566686 6.340252 0.976658 2.465319 39 H 6.427304 4.495255 4.501470 2.331947 3.831819 40 H 6.973467 2.577277 2.611642 5.841894 5.045024 41 H 8.347552 5.199707 2.601070 4.762170 5.368142 42 H 5.781556 3.095904 5.749311 4.833006 2.128604 43 H 2.449300 6.825604 11.107231 6.073172 6.614037 44 H 7.957865 6.128127 6.627731 4.578197 3.128794 45 H 4.435003 8.714047 12.651611 6.959114 8.009738 46 H 4.893673 7.394520 10.048202 3.847894 5.989589 47 H 6.780416 10.862832 14.484709 8.413552 9.693815 48 H 7.109545 9.857668 12.293332 6.112263 8.126556 6 7 8 9 10 6 N 0.000000 7 N 5.117477 0.000000 8 N 6.985994 2.255273 0.000000 9 N 7.603058 10.711186 12.827481 0.000000 10 C 3.191603 2.945038 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025615 1.556541 12 C 3.573096 2.419698 3.596811 10.387540 1.549800 13 C 4.631684 3.311439 4.126222 11.734240 1.531784 14 C 3.005295 5.365037 6.865399 10.069566 2.546827 15 C 1.297635 4.891286 6.464582 8.861731 2.529266 16 C 5.501347 4.152957 4.299277 12.859797 2.570127 17 C 5.441037 3.591337 4.417497 12.085589 2.544990 18 C 1.375851 5.983025 7.794584 6.859177 4.382754 19 C 6.832450 5.042659 4.746091 14.147391 3.860714 20 C 6.783383 4.578699 4.852783 13.434780 3.840093 21 C 6.066479 2.199278 1.324191 12.363365 3.507449 22 C 2.315002 6.420988 7.943747 7.767900 4.753210 23 C 7.360997 5.195936 4.987044 14.384776 4.326810 24 C 2.449058 6.710299 8.679662 5.391720 5.485404 25 C 6.431396 1.323521 1.353633 11.835157 4.039444 26 C 3.734862 7.910485 9.800218 4.832240 6.782157 27 C 2.828175 6.497714 8.634093 4.832376 5.531597 28 C 4.870307 8.772910 10.744425 3.509854 7.877355 29 C 4.212286 7.518142 9.688200 3.509778 6.825257 30 C 5.063602 8.600033 10.695743 2.592075 7.898672 31 C 6.457959 9.734896 11.847971 1.163556 9.214953 32 H 3.327949 4.925327 5.933956 10.930082 2.141511 33 H 3.000792 2.717738 4.208930 9.421350 2.165697 34 H 4.024481 3.298884 3.917492 11.051168 2.202775 35 H 2.764638 5.292511 7.051635 9.269152 2.819278 36 H 4.039581 5.460338 6.747682 11.021870 2.763237 37 H 3.251898 6.374497 7.830335 10.137334 3.497067 38 H 3.752820 1.944779 4.033225 9.616981 1.929770 39 H 5.199429 3.494683 4.750361 11.358437 2.709414 40 H 7.576838 5.868039 5.276105 15.006105 4.724208 41 H 7.519015 5.167659 5.455593 13.820984 4.711640 42 H 6.404379 3.227069 2.154261 12.975844 3.908556 43 H 3.358906 7.255876 8.683258 7.738042 5.766288 44 H 7.142582 2.102568 2.149731 12.022058 4.873426 45 H 4.093970 8.330824 10.072184 5.636188 7.082229 46 H 2.452571 5.730544 7.919877 5.653237 4.739991 47 H 5.837041 9.733952 11.647106 3.491236 8.862577 48 H 4.846057 7.647353 9.866646 3.491030 7.150127 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486926 17 C 3.561384 3.634977 1.395890 3.611845 4.890875 18 C 3.665233 4.405241 5.861517 4.277681 2.217242 19 C 4.445605 4.370749 2.449873 4.850716 5.829381 20 C 4.741202 4.791725 2.440288 4.675346 6.152283 21 C 4.804041 2.523840 3.402373 5.991718 5.401582 22 C 3.912909 4.504470 6.154757 4.781116 2.437214 23 C 5.074498 5.062358 2.795164 5.183093 6.522328 24 C 4.924681 5.529294 6.983053 5.318082 3.578093 25 C 5.570300 3.465798 4.006720 6.469830 6.135946 26 C 6.154062 6.681499 8.288635 6.583244 4.722130 27 C 5.201020 5.765506 6.972093 5.365813 4.116010 28 C 7.344392 7.808619 9.383127 7.655918 5.970322 29 C 6.562648 7.037787 8.237598 6.632540 5.501521 30 C 7.522585 7.966630 9.363551 7.679974 6.298619 31 C 8.895734 9.289451 10.657353 8.983016 7.708786 32 H 1.094758 2.806234 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860743 4.219385 3.077992 35 H 2.164092 4.188211 3.521839 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786484 3.728878 39 H 3.746779 3.881046 2.131243 3.615997 4.907849 40 H 5.161512 5.050000 3.426973 5.635190 6.479644 41 H 5.624496 5.704130 3.426542 5.380498 7.007391 42 H 4.969925 2.862365 3.712009 6.238687 5.569138 43 H 4.949628 5.364773 7.153589 5.830675 3.498176 44 H 6.419468 4.448547 4.798753 7.183264 6.978248 45 H 6.339680 6.867815 8.570199 6.883650 4.849129 46 H 4.547509 5.151196 6.112422 4.615983 3.709420 47 H 8.285640 8.720252 10.375137 8.627903 6.868228 48 H 7.027980 7.465709 8.477391 6.967873 6.135638 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620870 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441047 4.089834 6.841509 4.148235 4.709331 22 C 6.648999 7.243415 1.373384 8.011912 8.524210 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232861 9.085848 25 C 4.604015 4.079879 7.280062 5.199181 4.727976 26 C 9.107087 9.076803 2.508179 10.473838 10.449676 27 C 8.054311 7.461380 2.478636 9.351271 8.836003 28 C 10.293571 10.057476 3.777463 11.650046 11.440358 29 C 9.370674 8.620127 3.758614 10.647353 9.980393 30 C 10.414932 9.856683 4.267143 11.732210 11.231222 31 C 11.754553 11.065541 5.695635 13.054882 12.427132 32 H 2.755085 3.857867 4.315297 3.989421 4.831235 33 H 4.123375 4.468599 3.614116 5.446750 5.718472 34 H 2.908920 4.160681 4.715586 4.188680 5.155364 35 H 4.549899 3.809624 4.075510 5.571543 4.968350 36 H 3.360705 2.987448 5.339867 4.147664 3.837842 37 H 4.551793 4.617567 4.323278 5.521052 5.573452 38 H 3.982394 2.865563 4.858827 5.029501 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869963 8.651983 1.083860 3.414843 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349413 4.590761 7.111387 3.981788 5.089634 43 H 7.567868 8.279257 2.219744 8.922559 9.548813 44 H 5.484768 4.604827 7.995157 5.959445 5.139294 45 H 9.246090 9.484360 2.740922 10.618361 10.833921 46 H 7.275674 6.488789 2.666217 8.526393 7.851504 47 H 11.234810 11.094560 4.655227 12.601135 12.476835 48 H 9.698073 8.689648 4.628241 10.916142 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854909 0.000000 23 C 4.711920 8.835531 0.000000 24 C 7.861809 2.536287 9.745705 0.000000 25 C 2.089931 7.649975 5.229852 8.001260 0.000000 26 C 8.957680 3.029715 11.059420 1.403645 9.170249 27 C 7.985566 3.768276 9.670441 1.403645 7.770459 28 C 10.005079 4.411366 12.148634 2.425168 10.005877 29 C 9.141664 4.951330 10.893004 2.426062 8.735254 30 C 10.090845 5.212435 12.076348 2.799646 9.810682 31 C 11.326363 6.617251 13.335694 4.228164 10.896778 32 H 4.798178 4.233661 4.857777 5.688929 5.924809 33 H 3.247055 3.775664 6.101185 4.633284 3.890035 34 H 2.645670 4.499182 5.139089 5.983977 4.132650 35 H 6.305121 4.871857 5.718634 4.864516 6.452272 36 H 5.961849 5.803150 4.322500 6.375426 6.415710 37 H 6.876342 4.697587 5.948792 5.370090 7.496950 38 H 3.670770 5.579726 5.075585 5.537400 3.128681 39 H 4.553376 7.206798 3.374950 7.310343 4.101759 40 H 4.639057 8.531358 2.164118 9.965966 5.934221 41 H 5.518945 9.390367 2.146771 9.746293 5.202786 42 H 1.080768 6.923826 4.803596 8.249626 3.149825 43 H 7.585351 1.081207 9.808473 2.945827 8.443666 44 H 3.135294 8.478604 5.778507 8.579546 1.081222 45 H 9.136113 2.738343 11.322837 2.164599 9.573144 46 H 7.327905 4.029269 8.749335 2.148206 7.003639 47 H 10.887674 5.076323 13.148819 3.409846 10.947938 48 H 9.444365 5.892911 11.028004 3.411110 8.809260 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810234 6.134646 8.076417 7.513009 8.386375 33 H 5.733285 4.914221 6.827644 6.153607 7.010906 34 H 7.026741 6.430908 8.246818 7.743885 8.565784 35 H 6.188363 4.661103 7.126254 5.841774 6.980222 36 H 7.661363 6.340596 8.715807 7.574681 8.680653 37 H 6.510280 5.573314 7.606746 6.817572 7.743410 38 H 6.875503 5.165553 7.722993 6.241774 7.449984 39 H 8.704380 6.882214 9.575849 7.947008 9.242047 40 H 11.150450 10.191401 12.376058 11.515533 12.546359 41 H 11.133234 9.364263 12.048116 10.426725 11.729594 42 H 9.280856 8.533669 10.410139 9.747675 10.624913 43 H 2.927308 4.311250 4.259202 5.312308 5.292503 44 H 9.751216 8.198401 10.478566 9.044743 10.157433 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325895 3.300392 0.000000 34 H 9.928802 2.577804 1.778433 0.000000 35 H 8.219434 3.061651 4.290605 4.728207 0.000000 36 H 9.955554 2.501003 4.743372 4.519637 1.775642 37 H 9.049205 2.483689 4.906183 4.855787 1.774291 38 H 8.615304 4.033257 2.567351 3.474025 3.487577 39 H 10.381802 4.311447 4.507717 4.620888 3.491885 40 H 13.896029 4.521075 6.125938 4.662151 6.451360 41 H 12.859686 5.809624 6.569741 6.158734 5.526038 42 H 11.908226 4.727463 3.640681 2.544107 6.712398 43 H 6.626490 5.172170 4.591010 5.264649 5.934585 44 H 11.149236 6.857872 4.780046 5.184270 7.047480 45 H 4.583032 6.842478 5.944163 7.049191 6.648317 46 H 4.597485 5.563515 4.416619 5.918933 3.817622 47 H 2.673820 8.957090 7.722181 9.092513 8.142420 48 H 2.673393 8.041898 6.640660 8.270223 6.066574 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984035 4.822245 0.000000 39 H 3.135885 4.673753 2.393826 0.000000 40 H 4.959357 6.179470 6.006796 4.954225 0.000000 41 H 4.506362 6.275441 4.730855 2.500942 4.303268 42 H 6.195836 7.016414 4.496494 5.224167 4.235919 43 H 6.849122 5.674702 6.556686 8.261458 9.376775 44 H 7.091942 8.242659 3.647377 4.458269 6.725789 45 H 7.970397 6.712475 7.409782 9.223446 11.207501 46 H 5.513971 4.973861 4.245110 5.854850 9.417192 47 H 9.700702 8.515431 8.758335 10.638169 13.290839 48 H 7.822162 7.237000 6.327095 7.911205 11.840850 41 42 43 44 45 41 H 0.000000 42 H 5.989007 0.000000 43 H 10.433255 7.588487 0.000000 44 H 5.407834 4.166997 9.274812 0.000000 45 H 11.589836 9.338834 2.280789 10.236480 0.000000 46 H 8.335077 7.938594 4.777868 7.403053 4.298962 47 H 13.105222 11.248151 4.715760 11.429794 2.459317 48 H 10.352235 10.139399 6.332181 8.998485 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822930511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280386882 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2285 1751. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2242 2107. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001233 -0.000001762 -0.000001436 2 9 0.000000811 -0.000001235 0.000000970 3 9 -0.000000842 0.000000855 0.000002716 4 8 -0.000000482 0.000000763 0.000000511 5 7 0.000000195 -0.000000668 0.000002670 6 7 0.000000069 -0.000000183 -0.000001338 7 7 -0.000000051 0.000000236 0.000002575 8 7 0.000000487 -0.000000602 0.000004070 9 7 -0.000000927 0.000001249 -0.000003463 10 6 -0.000000147 -0.000000032 0.000000671 11 6 0.000000229 -0.000000250 -0.000000637 12 6 0.000000647 -0.000000828 0.000001168 13 6 -0.000000287 0.000000267 0.000001111 14 6 -0.000000402 0.000000560 -0.000001240 15 6 0.000000620 -0.000000556 -0.000001185 16 6 0.000000359 -0.000000377 0.000001469 17 6 -0.000000757 0.000001125 0.000001609 18 6 0.000000420 -0.000000717 -0.000002029 19 6 0.000000060 -0.000000206 0.000001915 20 6 -0.000001048 0.000001345 0.000002010 21 6 0.000000594 -0.000000831 0.000003108 22 6 0.000001193 -0.000001581 -0.000001875 23 6 -0.000000376 0.000000688 0.000002316 24 6 0.000000269 -0.000000282 -0.000002256 25 6 -0.000000554 0.000000361 0.000003922 26 6 0.000000706 -0.000000742 -0.000002875 27 6 -0.000000411 0.000000631 -0.000001988 28 6 0.000000279 -0.000000365 -0.000003227 29 6 -0.000000650 0.000001008 -0.000002248 30 6 -0.000000339 0.000000508 -0.000002873 31 6 -0.000000503 0.000000985 -0.000003266 32 1 0.000000563 -0.000000743 -0.000000560 33 1 0.000000590 -0.000000797 0.000000910 34 1 0.000000937 -0.000001375 0.000001116 35 1 -0.000000753 0.000001095 -0.000001331 36 1 -0.000000580 0.000000835 -0.000000908 37 1 -0.000000213 0.000000355 -0.000002135 38 1 -0.000000645 0.000000843 0.000001342 39 1 -0.000001209 0.000001636 0.000001381 40 1 0.000000476 -0.000000722 0.000002074 41 1 -0.000001506 0.000002022 0.000002331 42 1 0.000001062 -0.000001544 0.000003126 43 1 0.000001630 -0.000002128 -0.000002247 44 1 -0.000000592 0.000000692 0.000004333 45 1 0.000001093 -0.000001476 -0.000003102 46 1 -0.000000658 0.000000982 -0.000001486 47 1 0.000000598 -0.000000746 -0.000003669 48 1 -0.000001187 0.000001707 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004333 RMS 0.000001498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000040 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= -9.09D-13 DEPred=-3.44D-12 R= 2.64D-01 Trust test= 2.64D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00148 0.00256 0.00320 0.00372 0.00646 Eigenvalues --- 0.00708 0.01027 0.01230 0.01447 0.01536 Eigenvalues --- 0.01810 0.01889 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02168 0.02170 Eigenvalues --- 0.02183 0.02197 0.02204 0.02210 0.02222 Eigenvalues --- 0.02244 0.02250 0.02257 0.02267 0.02436 Eigenvalues --- 0.02475 0.02511 0.02789 0.03512 0.04056 Eigenvalues --- 0.04887 0.05082 0.05405 0.05615 0.05643 Eigenvalues --- 0.05680 0.05920 0.06290 0.06708 0.06825 Eigenvalues --- 0.07842 0.08463 0.08620 0.09161 0.12691 Eigenvalues --- 0.14166 0.15136 0.15518 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16065 0.16099 0.16229 0.16326 0.17224 Eigenvalues --- 0.17726 0.19546 0.20567 0.21712 0.22096 Eigenvalues --- 0.22545 0.22744 0.23143 0.23945 0.24151 Eigenvalues --- 0.24371 0.24639 0.24959 0.25003 0.25096 Eigenvalues --- 0.25280 0.25700 0.25865 0.26500 0.27369 Eigenvalues --- 0.27973 0.28690 0.30400 0.31873 0.32046 Eigenvalues --- 0.33044 0.33648 0.34235 0.34452 0.34455 Eigenvalues --- 0.34575 0.34659 0.34896 0.35209 0.35341 Eigenvalues --- 0.35359 0.35392 0.35461 0.35540 0.35548 Eigenvalues --- 0.35633 0.35904 0.35950 0.36210 0.36230 Eigenvalues --- 0.37067 0.40860 0.41602 0.42277 0.42490 Eigenvalues --- 0.43147 0.44502 0.44920 0.45416 0.46087 Eigenvalues --- 0.46541 0.46663 0.47275 0.47433 0.47718 Eigenvalues --- 0.48995 0.49091 0.49669 0.49812 0.52132 Eigenvalues --- 0.53045 0.53762 0.55352 0.56400 0.61344 Eigenvalues --- 0.63485 0.67186 1.26070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.93751209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47879040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 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2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 -0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 0.00000 0.00000 0.00000 0.00000 2.07487 A47 2.20608 -0.00000 0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00341 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D4 3.12628 0.00000 0.00000 -0.00000 -0.00000 3.12627 D5 -2.85343 -0.00000 0.00000 0.00000 0.00000 -2.85343 D6 -0.76882 0.00000 0.00000 0.00000 0.00000 -0.76882 D7 1.34083 0.00000 0.00000 0.00000 0.00000 1.34083 D8 3.00632 0.00000 0.00000 -0.00000 -0.00000 3.00632 D9 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D10 -1.01139 -0.00000 0.00000 -0.00000 -0.00000 -1.01139 D11 1.06872 0.00000 0.00000 -0.00000 -0.00000 1.06872 D12 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D13 1.94775 -0.00000 0.00000 -0.00000 -0.00000 1.94775 D14 -2.25533 0.00000 0.00000 -0.00000 -0.00000 -2.25533 D15 -0.18760 -0.00000 0.00000 -0.00000 -0.00000 -0.18760 D16 -0.02027 0.00000 0.00000 -0.00000 -0.00000 -0.02028 D17 3.13010 0.00000 0.00000 -0.00000 -0.00000 3.13010 D18 -2.99403 -0.00000 0.00000 0.00000 0.00000 -2.99403 D19 0.15634 -0.00000 0.00000 0.00000 0.00000 0.15634 D20 -0.00437 0.00000 0.00000 0.00000 0.00000 -0.00437 D21 3.12711 0.00000 0.00000 0.00000 0.00000 3.12711 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12785 -0.00000 0.00000 0.00000 0.00000 -3.12785 D24 -0.00194 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D25 3.13259 0.00000 0.00000 -0.00000 -0.00000 3.13259 D26 0.01762 0.00000 0.00000 0.00000 0.00000 0.01762 D27 -3.13322 0.00000 0.00000 0.00000 0.00000 -3.13322 D28 -0.00968 -0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D30 -0.93739 -0.00000 0.00000 -0.00000 -0.00000 -0.93739 D31 1.22058 -0.00000 0.00000 -0.00000 -0.00000 1.22058 D32 -3.01251 -0.00000 0.00000 -0.00000 -0.00000 -3.01251 D33 -3.00809 -0.00000 0.00000 -0.00000 -0.00000 -3.00809 D34 -0.85012 -0.00000 0.00000 -0.00000 -0.00000 -0.85012 D35 1.19997 -0.00000 0.00000 -0.00000 -0.00000 1.19997 D36 1.16808 -0.00000 0.00000 -0.00000 -0.00000 1.16808 D37 -2.95714 -0.00000 0.00000 -0.00000 -0.00000 -2.95714 D38 -0.90705 -0.00000 0.00000 -0.00000 -0.00000 -0.90705 D39 1.23586 0.00000 0.00000 -0.00000 -0.00000 1.23586 D40 -0.84526 0.00000 0.00000 -0.00000 -0.00000 -0.84526 D41 -2.95558 -0.00000 0.00000 -0.00000 -0.00000 -2.95558 D42 -2.99010 0.00000 0.00000 -0.00000 -0.00000 -2.99010 D43 1.21197 -0.00000 0.00000 -0.00000 -0.00000 1.21197 D44 -0.89835 -0.00000 0.00000 -0.00000 -0.00000 -0.89835 D45 -0.88640 0.00000 0.00000 -0.00000 -0.00000 -0.88640 D46 -2.96752 -0.00000 0.00000 -0.00000 -0.00000 -2.96752 D47 1.20534 -0.00000 0.00000 -0.00000 -0.00000 1.20534 D48 -3.05774 -0.00000 0.00000 -0.00000 -0.00000 -3.05774 D49 0.07229 -0.00000 0.00000 -0.00000 -0.00000 0.07229 D50 1.15497 -0.00000 0.00000 -0.00000 -0.00000 1.15497 D51 -1.99818 0.00000 0.00000 -0.00000 -0.00000 -1.99818 D52 -0.95657 -0.00000 0.00000 -0.00000 -0.00000 -0.95657 D53 2.17346 -0.00000 0.00000 -0.00000 -0.00000 2.17346 D54 1.11576 0.00000 0.00000 0.00000 0.00000 1.11576 D55 -0.98286 0.00000 0.00000 0.00000 0.00000 -0.98286 D56 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 -0.00000 0.00000 0.00000 0.00000 -1.05378 D58 3.13079 -0.00000 0.00000 0.00000 0.00000 3.13079 D59 1.03862 -0.00000 0.00000 0.00000 0.00000 1.03862 D60 -3.12183 0.00000 0.00000 -0.00000 -0.00000 -3.12183 D61 1.06274 0.00000 0.00000 -0.00000 -0.00000 1.06274 D62 -1.02943 0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87884 0.00000 0.00000 0.00001 0.00001 1.87885 D64 -1.25189 0.00000 0.00000 0.00000 0.00000 -1.25188 D65 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0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 -0.00000 0.00000 0.00001 0.00001 -3.12650 D87 3.13058 0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96832 0.00000 0.00000 0.00006 0.00006 -2.96826 D90 0.17528 0.00000 0.00000 0.00006 0.00006 0.17534 D91 0.18773 0.00000 0.00000 0.00006 0.00006 0.18779 D92 -2.95186 0.00000 0.00000 0.00006 0.00006 -2.95180 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D96 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D102 0.02228 0.00000 0.00000 0.00001 0.00001 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12131 D105 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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=-1.221486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762350 -1.631684 2.627294 2 9 0 -3.562802 -1.020786 1.750593 3 9 0 -6.953375 -0.906729 -1.482007 4 8 0 -0.769936 0.276650 -1.202657 5 7 0 -2.140103 1.986272 0.764599 6 7 0 1.556664 -1.067904 0.257505 7 7 0 -1.856141 2.696931 -0.348565 8 7 0 -3.727598 3.486289 0.631647 9 7 0 8.614640 0.925715 -1.746730 10 6 0 -1.498095 -0.215774 -0.101167 11 6 0 -0.872859 -1.581961 0.305570 12 6 0 -1.383117 0.793860 1.069004 13 6 0 -2.971803 -0.418685 -0.466371 14 6 0 -0.802212 -2.535812 -0.888249 15 6 0 0.489649 -1.405094 0.914498 16 6 0 -3.934389 -0.804862 0.467166 17 6 0 -3.417725 -0.206999 -1.772070 18 6 0 2.656357 -0.963623 1.077728 19 6 0 -5.274434 -0.975572 0.157845 20 6 0 -4.752176 -0.367051 -2.134486 21 6 0 -3.262347 2.458922 1.325579 22 6 0 2.412402 -1.232686 2.402218 23 6 0 -5.660138 -0.748955 -1.156817 24 6 0 3.943576 -0.572025 0.491255 25 6 0 -2.836978 3.584898 -0.382944 26 6 0 5.139972 -0.644451 1.221740 27 6 0 3.983764 -0.110188 -0.833625 28 6 0 6.343023 -0.258777 0.652397 29 6 0 5.181403 0.276644 -1.414872 30 6 0 6.368676 0.205276 -0.671803 31 6 0 7.606500 0.602161 -1.264204 32 1 0 -1.530522 -2.008500 1.069795 33 1 0 -0.332801 1.064118 1.200451 34 1 0 -1.767351 0.383388 2.001386 35 1 0 -0.134130 -2.134899 -1.651936 36 1 0 -1.794080 -2.674786 -1.326373 37 1 0 -0.424089 -3.510689 -0.569702 38 1 0 -0.986164 1.226159 -1.277078 39 1 0 -2.686433 0.085470 -2.517368 40 1 0 -5.988630 -1.272228 0.917233 41 1 0 -5.088481 -0.200769 -3.152144 42 1 0 -3.688659 2.036086 2.224203 43 1 0 3.095739 -1.208282 3.239751 44 1 0 -2.901158 4.328364 -1.165364 45 1 0 5.137422 -1.015962 2.241437 46 1 0 3.058481 -0.057152 -1.397211 47 1 0 7.264485 -0.319153 1.222463 48 1 0 5.205220 0.635654 -2.438836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545125 4.266746 6.301852 0.000000 5 N 4.998347 3.469677 6.048494 2.944531 0.000000 6 N 2.562163 5.332960 8.687499 3.058261 4.821952 7 N 5.869339 4.597889 6.344513 2.786948 1.350853 8 N 7.094779 4.646819 5.845663 4.734366 2.188120 9 N 9.345096 12.818355 15.677723 9.422715 11.094865 10 C 3.815614 2.887918 5.669587 1.409247 2.451679 11 C 2.840208 3.104642 6.373700 2.395783 3.814302 12 C 3.593683 2.916938 6.358257 2.409137 1.444832 13 C 4.998603 2.372074 4.137948 2.423598 2.826806 14 C 3.952764 4.108484 6.390873 2.830166 4.997110 15 C 1.749107 4.155612 7.835191 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618349 3.615878 2.751170 3.588516 18 C 2.536675 6.255713 9.944970 4.298594 5.639677 19 C 6.555259 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556946 21 C 5.884361 3.518420 5.730081 4.167301 1.340719 22 C 1.712463 6.014364 10.144517 5.039889 5.811092 23 C 7.506468 3.595239 1.342796 4.996804 4.854272 24 C 3.975643 7.624502 11.079229 5.080037 6.605358 25 C 7.016368 5.127487 6.190910 3.986113 2.087605 26 C 4.702530 8.726946 12.394680 6.453924 7.754300 27 C 4.966933 8.028576 10.985258 4.783669 6.667174 28 C 6.076923 9.995602 13.482200 7.370352 8.775891 29 C 6.285606 9.389601 12.192527 5.955121 7.827986 30 C 6.759390 10.295897 13.392910 7.158679 8.811046 31 C 8.183900 11.682306 14.639473 8.382984 10.051273 32 H 2.797330 2.359921 6.093679 3.311259 4.052523 33 H 3.240769 3.883605 7.410250 2.566343 2.075253 34 H 3.294186 2.293086 6.379127 3.357397 2.058598 35 H 4.400990 4.957242 6.931045 2.534101 5.181469 36 H 4.822331 3.915585 5.456058 3.126524 5.120289 37 H 3.893466 4.629784 7.088335 3.855409 5.911146 38 H 5.144773 4.566686 6.340254 0.976658 2.465318 39 H 6.427306 4.495255 4.501470 2.331947 3.831818 40 H 6.973468 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368143 42 H 5.781566 3.095903 5.749306 4.833004 2.128603 43 H 2.449301 6.825607 11.107233 6.073174 6.614045 44 H 7.957871 6.128131 6.627738 4.578197 3.128795 45 H 4.435003 8.714061 12.651614 6.959131 8.009796 46 H 4.893670 7.394501 10.048195 3.847863 5.989514 47 H 6.780416 10.862843 14.484715 8.413567 9.693859 48 H 7.109542 9.857653 12.293327 6.112243 8.126496 6 7 8 9 10 6 N 0.000000 7 N 5.117474 0.000000 8 N 6.985992 2.255273 0.000000 9 N 7.603059 10.711177 12.827473 0.000000 10 C 3.191602 2.945039 4.383261 10.309136 0.000000 11 C 2.483776 4.438880 5.826064 10.025617 1.556541 12 C 3.573095 2.419698 3.596811 10.387535 1.549800 13 C 4.631683 3.311442 4.126221 11.734240 1.531784 14 C 3.005296 5.365038 6.865397 10.069571 2.546827 15 C 1.297635 4.891286 6.464582 8.861731 2.529266 16 C 5.501346 4.152961 4.299278 12.859796 2.570127 17 C 5.441036 3.591340 4.417494 12.085590 2.544990 18 C 1.375851 5.983026 7.794587 6.859176 4.382755 19 C 6.832448 5.042664 4.746093 14.147391 3.860714 20 C 6.783382 4.578703 4.852781 13.434782 3.840093 21 C 6.066477 2.199277 1.324191 12.363358 3.507447 22 C 2.315002 6.420993 7.943755 7.767897 4.753213 23 C 7.360996 5.195941 4.987044 14.384777 4.326810 24 C 2.449058 6.710297 8.679662 5.391720 5.485405 25 C 6.431394 1.323521 1.353633 11.835147 4.039445 26 C 3.734858 7.910518 9.800257 4.832240 6.782167 27 C 2.828180 6.497668 8.634048 4.832376 5.531585 28 C 4.870304 8.772937 10.744458 3.509854 7.877363 29 C 4.212290 7.518100 9.688156 3.509778 6.825247 30 C 5.063602 8.600026 10.695737 2.592075 7.898671 31 C 6.457960 9.734888 11.847964 1.163556 9.214952 32 H 3.327950 4.925328 5.933956 10.930084 2.141511 33 H 3.000790 2.717737 4.208931 9.421344 2.165697 34 H 4.024480 3.298884 3.917493 11.051164 2.202776 35 H 2.764638 5.292512 7.051633 9.269159 2.819278 36 H 4.039582 5.460339 6.747680 11.021876 2.763236 37 H 3.251899 6.374498 7.830333 10.137341 3.497067 38 H 3.752818 1.944779 4.033222 9.616978 1.929770 39 H 5.199428 3.494684 4.750357 11.358439 2.709414 40 H 7.576837 5.868044 5.276108 15.006104 4.724208 41 H 7.519014 5.167663 5.455591 13.820987 4.711640 42 H 6.404379 3.227069 2.154261 12.975839 3.908553 43 H 3.358906 7.255881 8.683267 7.738036 5.766291 44 H 7.142579 2.102568 2.149731 12.022047 4.873427 45 H 4.093961 8.330883 10.072253 5.636189 7.082245 46 H 2.452582 5.730457 7.919792 5.653237 4.739966 47 H 5.837037 9.733998 11.647161 3.491235 8.862590 48 H 4.846063 7.647282 9.866571 3.491030 7.150109 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520847 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502831 2.892495 3.855056 2.489443 0.000000 16 C 3.162746 3.070359 1.395420 3.826731 4.486926 17 C 3.561384 3.634977 1.395890 3.611844 4.890875 18 C 3.665232 4.405243 5.861517 4.277680 2.217242 19 C 4.445604 4.370749 2.449873 4.850714 5.829380 20 C 4.741201 4.791725 2.440288 4.675345 6.152282 21 C 4.804041 2.523840 3.402371 5.991717 5.401582 22 C 3.912909 4.504476 6.154759 4.781114 2.437214 23 C 5.074497 5.062358 2.795164 5.183091 6.522327 24 C 4.924682 5.529294 6.983053 5.318082 3.578093 25 C 5.570300 3.465799 4.006721 6.469830 6.135946 26 C 6.154058 6.681524 8.288642 6.583226 4.722127 27 C 5.201026 5.765476 6.972085 5.365838 4.116013 28 C 7.344389 7.808639 9.383134 7.655904 5.970320 29 C 6.562653 7.037761 8.237591 6.632563 5.501523 30 C 7.522586 7.966627 9.363551 7.679978 6.298619 31 C 8.895735 9.289447 10.657353 8.983021 7.708786 32 H 1.094758 2.806234 2.639054 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745633 1.088787 2.860743 4.219385 3.077993 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007744 1.093085 2.733367 38 H 3.225392 2.418379 2.702873 3.786484 3.728878 39 H 3.746780 3.881046 2.131243 3.615998 4.907849 40 H 5.161510 5.050001 3.426973 5.635188 6.479643 41 H 5.624496 5.704130 3.426542 5.380497 7.007390 42 H 4.969924 2.862365 3.712004 6.238684 5.569139 43 H 4.949628 5.364779 7.153591 5.830673 3.498176 44 H 6.419469 4.448547 4.798756 7.183264 6.978248 45 H 6.339670 6.867859 8.570210 6.883614 4.849122 46 H 4.547520 5.151139 6.112405 4.616032 3.709426 47 H 8.285635 8.720285 10.375147 8.627879 6.868225 48 H 7.027988 7.465665 8.477379 6.967910 6.135643 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620870 6.751911 0.000000 19 C 1.385836 2.786152 7.983969 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441046 4.089830 6.841513 4.148234 4.709328 22 C 6.649001 7.243417 1.373384 8.011914 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232861 9.085848 25 C 4.604018 4.079880 7.280064 5.199185 4.727979 26 C 9.107093 9.076809 2.508178 10.473842 10.449680 27 C 8.054302 7.461374 2.478635 9.351264 8.835999 28 C 10.293576 10.057481 3.777462 11.650051 11.440362 29 C 9.370666 8.620122 3.758613 10.647347 9.980390 30 C 10.414931 9.856684 4.267142 11.732209 11.231223 31 C 11.754552 11.065542 5.695634 13.054882 12.427134 32 H 2.755083 3.857867 4.315296 3.989420 4.831235 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908920 4.160680 4.715588 4.188681 5.155364 35 H 4.549897 3.809623 4.075508 5.571541 4.968349 36 H 3.360703 2.987448 5.339866 4.147661 3.837841 37 H 4.551792 4.617566 4.323276 5.521050 5.573451 38 H 3.982395 2.865563 4.858828 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651982 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349409 4.590755 7.111391 3.981784 5.089628 43 H 7.567871 8.279259 2.219743 8.922561 9.548815 44 H 5.484772 4.604829 7.995158 5.959451 5.139298 45 H 9.246100 9.484367 2.740921 10.618368 10.833926 46 H 7.275658 6.488777 2.666217 8.526380 7.851495 47 H 11.234820 11.094568 4.655227 12.601143 12.476841 48 H 9.698061 8.689639 4.628241 10.916132 10.012382 21 22 23 24 25 21 C 0.000000 22 C 6.854918 0.000000 23 C 4.711918 8.835532 0.000000 24 C 7.861810 2.536286 9.745705 0.000000 25 C 2.089931 7.649982 5.229856 8.001259 0.000000 26 C 8.957716 3.029718 11.059423 1.403645 9.170286 27 C 7.985526 3.768271 9.670436 1.403644 7.770412 28 C 10.005108 4.411366 12.148638 2.425168 10.005908 29 C 9.141626 4.951325 10.893001 2.426062 8.735208 30 C 10.090841 5.212432 12.076348 2.799646 9.810676 31 C 11.326358 6.617248 13.335695 4.228164 10.896769 32 H 4.798178 4.233661 4.857776 5.688929 5.924810 33 H 3.247056 3.775671 6.101186 4.633284 3.890035 34 H 2.645670 4.499188 5.139089 5.983978 4.132650 35 H 6.305119 4.871855 5.718632 4.864517 6.452271 36 H 5.961847 5.803148 4.322497 6.375427 6.415710 37 H 6.876340 4.697582 5.948789 5.370090 7.496951 38 H 3.670768 5.579730 5.075587 5.537400 3.128680 39 H 4.553371 7.206800 3.374950 7.310344 4.101758 40 H 4.639057 8.531359 2.164118 9.965965 5.934227 41 H 5.518942 9.390369 2.146771 9.746294 5.202788 42 H 1.080768 6.923836 4.803590 8.249628 3.149825 43 H 7.585360 1.081207 9.808475 2.945824 8.443673 44 H 3.135294 8.478610 5.778513 8.579545 1.081222 45 H 9.136177 2.738349 11.322842 2.164599 9.573210 46 H 7.327829 4.029262 8.749326 2.148207 7.003549 47 H 10.887724 5.076325 13.148825 3.409846 10.947991 48 H 9.444301 5.892905 11.027997 3.411110 8.809182 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810228 6.134652 8.076414 7.513014 8.386376 33 H 5.733316 4.914183 6.827668 6.153574 7.010902 34 H 7.026764 6.430881 8.246837 7.743862 8.565781 35 H 6.188344 4.661131 7.126240 5.841800 6.980227 36 H 7.661346 6.340619 8.715794 7.574703 8.680657 37 H 6.510250 5.573350 7.606724 6.817605 7.743415 38 H 6.875523 5.165526 7.723010 6.241750 7.449982 39 H 8.704385 6.882209 9.575854 7.947004 9.242048 40 H 11.150454 10.191394 12.376061 11.515527 12.546358 41 H 11.133237 9.364260 12.048119 10.426723 11.729596 42 H 9.280891 8.533633 10.410169 9.747641 10.624910 43 H 2.927314 4.311241 4.259204 5.312298 5.292497 44 H 9.751253 8.198350 10.478598 9.044694 10.157425 45 H 1.085270 3.406958 2.133507 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325890 3.300392 0.000000 34 H 9.928798 2.577805 1.778433 0.000000 35 H 8.219440 3.061651 4.290605 4.728207 0.000000 36 H 9.955559 2.501003 4.743372 4.519637 1.775642 37 H 9.049212 2.483689 4.906183 4.855788 1.774291 38 H 8.615301 4.033257 2.567351 3.474024 3.487577 39 H 10.381804 4.311447 4.507716 4.620887 3.491885 40 H 13.896028 4.521073 6.125939 4.662151 6.451357 41 H 12.859688 5.809624 6.569742 6.158734 5.526036 42 H 11.908222 4.727461 3.640683 2.544108 6.712395 43 H 6.626484 5.172170 4.591016 5.264656 5.934583 44 H 11.149226 6.857873 4.780046 5.184270 7.047479 45 H 4.583033 6.842467 5.944218 7.049234 6.648281 46 H 4.597485 5.563526 4.416547 5.918884 3.817680 47 H 2.673819 8.957084 7.722220 9.092544 8.142396 48 H 2.673393 8.041906 6.640608 8.270185 6.066616 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984035 4.822245 0.000000 39 H 3.135886 4.673753 2.393827 0.000000 40 H 4.959354 6.179467 6.006798 4.954225 0.000000 41 H 4.506360 6.275439 4.730857 2.500942 4.303269 42 H 6.195832 7.016412 4.496491 5.224161 4.235915 43 H 6.849120 5.674698 6.556689 8.261460 9.376777 44 H 7.091943 8.242659 3.647377 4.458269 6.725795 45 H 7.970363 6.712419 7.409815 9.223453 11.207508 46 H 5.514016 4.973930 4.245052 5.854838 9.417180 47 H 9.700679 8.515394 8.758362 10.638178 13.290846 48 H 7.822199 7.237053 6.327054 7.911198 11.840840 41 42 43 44 45 41 H 0.000000 42 H 5.989000 0.000000 43 H 10.433257 7.588499 0.000000 44 H 5.407838 4.166997 9.274818 0.000000 45 H 11.589839 9.338897 2.280809 10.236547 0.000000 46 H 8.335071 7.938525 4.777856 7.402959 4.298962 47 H 13.105227 11.248200 4.715766 11.429849 2.459318 48 H 10.352231 10.139341 6.332169 8.998400 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822826954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280283157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001364 -0.000001749 -0.000001501 2 9 0.000000847 -0.000001236 0.000001113 3 9 -0.000000686 0.000000872 0.000002763 4 8 -0.000000586 0.000000809 0.000000563 5 7 0.000000325 -0.000000256 0.000001957 6 7 0.000000171 -0.000000101 -0.000001473 7 7 -0.000000339 0.000000116 0.000003000 8 7 -0.000000092 -0.000000222 0.000004276 9 7 -0.000000912 0.000001264 -0.000003485 10 6 -0.000000058 0.000000039 0.000000683 11 6 0.000000139 -0.000000112 -0.000000707 12 6 0.000000509 -0.000000624 0.000001263 13 6 -0.000000180 0.000000253 0.000001061 14 6 -0.000000385 0.000000468 -0.000001292 15 6 0.000000386 -0.000000726 -0.000001017 16 6 0.000000204 -0.000000429 0.000001424 17 6 -0.000000865 0.000001141 0.000001493 18 6 0.000000610 -0.000000774 -0.000001694 19 6 0.000000044 -0.000000200 0.000001868 20 6 -0.000001066 0.000001322 0.000002108 21 6 0.000000890 -0.000001365 0.000003404 22 6 0.000001150 -0.000001584 -0.000001986 23 6 -0.000000432 0.000000715 0.000002228 24 6 0.000000295 -0.000000290 -0.000002214 25 6 0.000000237 -0.000000100 0.000003600 26 6 0.000000652 -0.000000744 -0.000002875 27 6 -0.000000378 0.000000647 -0.000002071 28 6 0.000000219 -0.000000372 -0.000003088 29 6 -0.000000689 0.000000947 -0.000002280 30 6 -0.000000319 0.000000560 -0.000002979 31 6 -0.000000524 0.000000954 -0.000003222 32 1 0.000000588 -0.000000744 -0.000000559 33 1 0.000000525 -0.000000847 0.000000906 34 1 0.000000947 -0.000001408 0.000001124 35 1 -0.000000739 0.000001106 -0.000001341 36 1 -0.000000579 0.000000839 -0.000000894 37 1 -0.000000213 0.000000366 -0.000002129 38 1 -0.000000593 0.000000833 0.000001304 39 1 -0.000001205 0.000001629 0.000001396 40 1 0.000000484 -0.000000720 0.000002073 41 1 -0.000001497 0.000002026 0.000002342 42 1 0.000000970 -0.000001502 0.000003209 43 1 0.000001569 -0.000002110 -0.000002311 44 1 -0.000000679 0.000000793 0.000004301 45 1 0.000001100 -0.000001383 -0.000003102 46 1 -0.000000638 0.000000925 -0.000001516 47 1 0.000000614 -0.000000684 -0.000003628 48 1 -0.000001182 0.000001661 -0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004301 RMS 0.000001497 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 0.000000074 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= 2.96D-11 DEPred=-1.22D-11 R=-2.42D+00 Trust test=-2.42D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00096 0.00232 0.00361 0.00404 0.00646 Eigenvalues --- 0.00702 0.01031 0.01252 0.01453 0.01541 Eigenvalues --- 0.01812 0.01893 0.01925 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02168 0.02177 Eigenvalues --- 0.02186 0.02197 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02250 0.02258 0.02267 0.02432 Eigenvalues --- 0.02481 0.02511 0.02792 0.03520 0.04075 Eigenvalues --- 0.04907 0.05120 0.05431 0.05619 0.05644 Eigenvalues --- 0.05679 0.05909 0.06303 0.06716 0.06818 Eigenvalues --- 0.07880 0.08537 0.08635 0.09176 0.12721 Eigenvalues --- 0.14545 0.15141 0.15633 0.15958 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16013 Eigenvalues --- 0.16059 0.16108 0.16244 0.16325 0.17225 Eigenvalues --- 0.17799 0.19729 0.20544 0.21830 0.22095 Eigenvalues --- 0.22564 0.22750 0.23229 0.23981 0.24187 Eigenvalues --- 0.24512 0.24660 0.24953 0.25003 0.25094 Eigenvalues --- 0.25289 0.25695 0.25891 0.26554 0.27426 Eigenvalues --- 0.27974 0.28728 0.30484 0.31936 0.32165 Eigenvalues --- 0.33018 0.33648 0.34251 0.34451 0.34458 Eigenvalues --- 0.34606 0.34663 0.34895 0.35243 0.35342 Eigenvalues --- 0.35360 0.35404 0.35465 0.35546 0.35566 Eigenvalues --- 0.35661 0.35905 0.35960 0.36213 0.36242 Eigenvalues --- 0.37125 0.41018 0.41618 0.42346 0.42806 Eigenvalues --- 0.43159 0.44624 0.44922 0.45523 0.46151 Eigenvalues --- 0.46538 0.46759 0.47289 0.47431 0.47740 Eigenvalues --- 0.49102 0.49218 0.49693 0.49992 0.52186 Eigenvalues --- 0.52840 0.53733 0.55378 0.56423 0.61329 Eigenvalues --- 0.63429 0.67235 1.26158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.08816941D-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: 0.26185 0.73815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 0.00000 -0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 -0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 -0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 0.00000 -0.00000 2.06446 R23 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 -0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 0.00000 -0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 0.00000 0.00000 -0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65250 -0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 -0.00000 0.00000 -0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 -0.00000 0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 0.00000 0.00000 -0.00000 0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 -0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 -0.00000 0.00000 -0.00000 1.79070 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 -0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 -0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 -0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 -0.00000 -0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 -0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 0.00000 0.00000 2.10629 A29 2.03463 -0.00000 -0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 -0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 -0.00000 -0.00000 0.00000 0.00000 2.05825 A44 2.09276 0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 -0.00000 0.00000 -0.00000 2.00216 A46 2.07487 -0.00000 -0.00000 0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 -0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 -0.00000 0.00000 0.00000 2.12343 A51 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 -0.00000 -0.00000 0.00000 -0.00000 2.12222 A53 2.09474 0.00000 -0.00000 0.00000 0.00000 2.09474 A54 1.92659 -0.00000 -0.00000 0.00000 -0.00000 1.92659 A55 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A56 2.21514 -0.00000 -0.00000 -0.00000 -0.00000 2.21514 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.10880 0.00000 -0.00000 0.00000 -0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 0.00000 2.25282 A60 2.06870 -0.00000 -0.00000 0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 -0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 0.00000 2.12446 A64 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 A65 2.07578 0.00000 -0.00000 0.00000 -0.00000 2.07578 A66 2.00341 0.00000 0.00000 -0.00000 0.00000 2.00342 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 -0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 0.00000 2.10808 A70 2.09976 0.00000 0.00000 -0.00000 0.00000 2.09976 A71 2.07528 -0.00000 -0.00000 0.00000 -0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 0.00000 2.10866 A73 2.07383 0.00000 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-0.00000 -3.13839 D115 3.13883 0.00000 -0.00000 0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 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 0.000028 0.000004 NO Predicted change in Energy=-3.802309D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631677 2.627292 2 9 0 -3.562805 -1.020801 1.750585 3 9 0 -6.953372 -0.906725 -1.482021 4 8 0 -0.769935 0.276662 -1.202649 5 7 0 -2.140111 1.986269 0.764614 6 7 0 1.556666 -1.067903 0.257502 7 7 0 -1.856149 2.696935 -0.348545 8 7 0 -3.727608 3.486284 0.631671 9 7 0 8.614646 0.925691 -1.746742 10 6 0 -1.498096 -0.215771 -0.101164 11 6 0 -0.872857 -1.581958 0.305566 12 6 0 -1.383123 0.793856 1.069014 13 6 0 -2.971803 -0.418682 -0.466373 14 6 0 -0.802209 -2.535804 -0.888258 15 6 0 0.489651 -1.405092 0.914495 16 6 0 -3.934390 -0.804867 0.467159 17 6 0 -3.417723 -0.206987 -1.772072 18 6 0 2.656358 -0.963619 1.077726 19 6 0 -5.274434 -0.975578 0.157834 20 6 0 -4.752173 -0.367038 -2.134492 21 6 0 -3.262356 2.458914 1.325596 22 6 0 2.412401 -1.232679 2.402217 23 6 0 -5.660136 -0.748951 -1.156827 24 6 0 3.943578 -0.572025 0.491253 25 6 0 -2.836988 3.584900 -0.382919 26 6 0 5.139968 -0.644404 1.221753 27 6 0 3.983775 -0.110239 -0.833645 28 6 0 6.343019 -0.258737 0.652409 29 6 0 5.181414 0.276586 -1.414894 30 6 0 6.368681 0.205264 -0.671810 31 6 0 7.606506 0.602142 -1.264213 32 1 0 -1.530519 -2.008503 1.069788 33 1 0 -0.332808 1.064116 1.200465 34 1 0 -1.767359 0.383377 2.001391 35 1 0 -0.134128 -2.134885 -1.651944 36 1 0 -1.794076 -2.674779 -1.326382 37 1 0 -0.424082 -3.510681 -0.569716 38 1 0 -0.986165 1.226171 -1.277065 39 1 0 -2.686429 0.085490 -2.517366 40 1 0 -5.988631 -1.272241 0.917218 41 1 0 -5.088476 -0.200748 -3.152148 42 1 0 -3.688668 2.036071 2.224218 43 1 0 3.095737 -1.208274 3.239751 44 1 0 -2.901169 4.328371 -1.165335 45 1 0 5.137412 -1.015872 2.241467 46 1 0 3.058497 -0.057238 -1.397243 47 1 0 7.264476 -0.319076 1.222488 48 1 0 5.205237 0.635556 -2.438872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545118 4.266747 6.301852 0.000000 5 N 4.998337 3.469678 6.048492 2.944531 0.000000 6 N 2.562163 5.332963 8.687500 3.058262 4.821959 7 N 5.869329 4.597889 6.344510 2.786948 1.350853 8 N 7.094769 4.646821 5.845662 4.734368 2.188120 9 N 9.345098 12.818363 15.677722 9.422719 11.094887 10 C 3.815609 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593674 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108481 6.390873 2.830167 4.997110 15 C 1.749108 4.155614 7.835192 2.982809 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255717 9.944971 4.298592 5.639680 19 C 6.555261 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884352 3.518423 5.730081 4.167303 1.340719 22 C 1.712463 6.014366 10.144518 5.039883 5.811087 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624507 11.079230 5.080037 6.605366 25 C 7.016358 5.127488 6.190907 3.986114 2.087605 26 C 4.702530 8.726946 12.394679 6.453916 7.754287 27 C 4.966935 8.028589 10.985261 4.783682 6.667215 28 C 6.076923 9.995603 13.482199 7.370346 8.775884 29 C 6.285608 9.389614 12.192529 5.955133 7.828027 30 C 6.759392 10.295904 13.392910 7.158681 8.811063 31 C 8.183901 11.682314 14.639472 8.382988 10.051293 32 H 2.797331 2.359921 6.093683 3.311259 4.052522 33 H 3.240757 3.883605 7.410250 2.566344 2.075253 34 H 3.294179 2.293087 6.379126 3.357397 2.058598 35 H 4.400994 4.957239 6.931042 2.534102 5.181470 36 H 4.822334 3.915580 5.456058 3.126528 5.120290 37 H 3.893473 4.629782 7.088337 3.855410 5.911146 38 H 5.144765 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831816 40 H 6.973470 2.577277 2.611642 5.841894 5.045025 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781557 3.095907 5.749308 4.833006 2.128604 43 H 2.449300 6.825609 11.107234 6.073168 6.614039 44 H 7.957861 6.128131 6.627734 4.578198 3.128794 45 H 4.435003 8.714056 12.651613 6.959118 8.009762 46 H 4.893672 7.394519 10.048200 3.847888 5.989580 47 H 6.780416 10.862841 14.484712 8.413557 9.693839 48 H 7.109544 9.857669 12.293330 6.112261 8.126555 6 7 8 9 10 6 N 0.000000 7 N 5.117481 0.000000 8 N 6.985999 2.255273 0.000000 9 N 7.603058 10.711200 12.827499 0.000000 10 C 3.191605 2.945039 4.383262 10.309142 0.000000 11 C 2.483776 4.438880 5.826065 10.025616 1.556542 12 C 3.573102 2.419698 3.596811 10.387552 1.549800 13 C 4.631685 3.311441 4.126222 11.734243 1.531784 14 C 3.005293 5.365039 6.865398 10.069562 2.546828 15 C 1.297635 4.891286 6.464583 8.861731 2.529266 16 C 5.501348 4.152960 4.299279 12.859801 2.570127 17 C 5.441037 3.591337 4.417495 12.085590 2.544990 18 C 1.375851 5.983028 7.794590 6.859177 4.382756 19 C 6.832450 5.042662 4.746093 14.147394 3.860714 20 C 6.783383 4.578699 4.852781 13.434780 3.840093 21 C 6.066484 2.199277 1.324191 12.363381 3.507448 22 C 2.315002 6.420987 7.943749 7.767899 4.753210 23 C 7.360997 5.195938 4.987044 14.384777 4.326809 24 C 2.449058 6.710305 8.679671 5.391720 5.485407 25 C 6.431400 1.323521 1.353633 11.835173 4.039445 26 C 3.734861 7.910502 9.800239 4.832240 6.782163 27 C 2.828177 6.497712 8.634093 4.832376 5.531598 28 C 4.870306 8.772928 10.744447 3.509854 7.877360 29 C 4.212287 7.518144 9.688203 3.509777 6.825259 30 C 5.063602 8.600044 10.695757 2.592075 7.898676 31 C 6.457959 9.734909 11.847987 1.163556 9.214958 32 H 3.327949 4.925327 5.933956 10.930082 2.141511 33 H 3.000799 2.717738 4.208930 9.421365 2.165697 34 H 4.024488 3.298884 3.917492 11.051182 2.202775 35 H 2.764637 5.292513 7.051634 9.269150 2.819278 36 H 4.039580 5.460341 6.747682 11.021868 2.763238 37 H 3.251894 6.374499 7.830335 10.137326 3.497068 38 H 3.752821 1.944780 4.033224 9.616987 1.929770 39 H 5.199429 3.494681 4.750357 11.358437 2.709414 40 H 7.576839 5.868043 5.276109 15.006108 4.724208 41 H 7.519014 5.167658 5.455589 13.820983 4.711640 42 H 6.404386 3.227069 2.154261 12.975862 3.908555 43 H 3.358906 7.255874 8.683260 7.738041 5.766288 44 H 7.142586 2.102568 2.149731 12.022073 4.873427 45 H 4.093967 8.330846 10.072211 5.636189 7.082235 46 H 2.452575 5.730531 7.919865 5.653237 4.739989 47 H 5.837040 9.733975 11.647135 3.491236 8.862584 48 H 4.846059 7.647348 9.866642 3.491029 7.150127 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826729 4.486927 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405247 5.861518 4.277679 2.217242 19 C 4.445605 4.370749 2.449873 4.850713 5.829382 20 C 4.741203 4.791724 2.440288 4.675346 6.152283 21 C 4.804041 2.523840 3.402372 5.991718 5.401583 22 C 3.912909 4.504472 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183091 6.522329 24 C 4.924681 5.529302 6.983054 5.318079 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154061 6.681514 8.288639 6.583236 4.722129 27 C 5.201022 5.765509 6.972093 5.365817 4.116011 28 C 7.344391 7.808635 9.383131 7.655910 5.970322 29 C 6.562649 7.037792 8.237599 6.632543 5.501522 30 C 7.522585 7.966641 9.363554 7.679971 6.298619 31 C 8.895734 9.289463 10.657356 8.983013 7.708786 32 H 1.094758 2.806232 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618245 34 H 2.745632 1.088787 2.860742 4.219384 3.077996 35 H 2.164092 4.188212 3.521836 1.091002 2.740129 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907849 40 H 5.161511 5.050000 3.426973 5.635186 6.479645 41 H 5.624497 5.704129 3.426542 5.380499 7.007391 42 H 4.969925 2.862365 3.712007 6.238686 5.569141 43 H 4.949628 5.364775 7.153590 5.830675 3.498176 44 H 6.419469 4.448547 4.798755 7.183266 6.978248 45 H 6.339676 6.867833 8.570204 6.883637 4.849127 46 H 4.547513 5.151191 6.112419 4.615994 3.709422 47 H 8.285638 8.720271 10.375142 8.627892 6.868227 48 H 7.027983 7.465709 8.477391 6.967879 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983972 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441048 4.089830 6.841516 4.148236 4.709328 22 C 6.649001 7.243415 1.373384 8.011915 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881445 7.710035 1.467730 9.232863 9.085848 25 C 4.604018 4.079878 7.280066 5.199184 4.727976 26 C 9.107092 9.076805 2.508178 10.473842 10.449677 27 C 8.054311 7.461378 2.478636 9.351271 8.836002 28 C 10.293576 10.057478 3.777463 11.650050 11.440359 29 C 9.370675 8.620126 3.758614 10.647354 9.980392 30 C 10.414935 9.856684 4.267143 11.732213 11.231222 31 C 11.754556 11.065542 5.695635 13.054885 12.427133 32 H 2.755085 3.857870 4.315296 3.989423 4.831239 33 H 4.123375 4.468598 3.614123 5.446751 5.718472 34 H 2.908920 4.160679 4.715594 4.188680 5.155362 35 H 4.549894 3.809622 4.075509 5.571538 4.968347 36 H 3.360699 2.987451 5.339866 4.147658 3.837844 37 H 4.551791 4.617569 4.323274 5.521050 5.573454 38 H 3.982395 2.865562 4.858827 5.029501 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349413 4.590757 7.111395 3.981787 5.089630 43 H 7.567872 8.279257 2.219743 8.922562 9.548814 44 H 5.484771 4.604827 7.995160 5.959449 5.139295 45 H 9.246095 9.484362 2.740922 10.618365 10.833923 46 H 7.275672 6.488786 2.666218 8.526391 7.851501 47 H 11.234816 11.094562 4.655227 12.601140 12.476836 48 H 9.698073 8.689646 4.628241 10.916141 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711918 8.835532 0.000000 24 C 7.861819 2.536286 9.745706 0.000000 25 C 2.089930 7.649976 5.229854 8.001267 0.000000 26 C 8.957701 3.029716 11.059422 1.403645 9.170268 27 C 7.985567 3.768274 9.670440 1.403645 7.770457 28 C 10.005100 4.411366 12.148637 2.425168 10.005897 29 C 9.141668 4.951328 10.893004 2.426062 8.735255 30 C 10.090859 5.212434 12.076349 2.799646 9.810695 31 C 11.326379 6.617250 13.335695 4.228164 10.896792 32 H 4.798177 4.233661 4.857780 5.688928 5.924810 33 H 3.247055 3.775665 6.101185 4.633295 3.890035 34 H 2.645670 4.499187 5.139088 5.983988 4.132650 35 H 6.305120 4.871858 5.718629 4.864515 6.452272 36 H 5.961848 5.803150 4.322497 6.375425 6.415712 37 H 6.876341 4.697586 5.948791 5.370084 7.496952 38 H 3.670769 5.579723 5.075586 5.537402 3.128681 39 H 4.553371 7.206797 3.374950 7.310342 4.101756 40 H 4.639059 8.531361 2.164118 9.965969 5.934226 41 H 5.518941 9.390367 2.146771 9.746292 5.202784 42 H 1.080768 6.923832 4.803593 8.249637 3.149825 43 H 7.585354 1.081207 9.808475 2.945826 8.443665 44 H 3.135293 8.478603 5.778510 8.579553 1.081222 45 H 9.136140 2.738345 11.322839 2.164599 9.573169 46 H 7.327895 4.029267 8.749333 2.148207 7.003625 47 H 10.887701 5.076323 13.148822 3.409846 10.947964 48 H 9.444363 5.892909 11.028002 3.411110 8.809254 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134648 8.076415 7.513010 8.386375 33 H 5.733304 4.914224 6.827662 6.153613 7.010920 34 H 7.026758 6.430912 8.246835 7.743892 8.565796 35 H 6.188356 4.661108 7.126247 5.841778 6.980220 36 H 7.661356 6.340600 8.715801 7.574685 8.680651 37 H 6.510265 5.573317 7.606732 6.817573 7.743403 38 H 6.875511 5.165551 7.723002 6.241774 7.449989 39 H 8.704380 6.882212 9.575849 7.947007 9.242047 40 H 11.150454 10.191401 12.376062 11.515534 12.546362 41 H 11.133234 9.364261 12.048115 10.426722 11.729593 42 H 9.280878 8.533672 10.410162 9.747681 10.624928 43 H 2.927310 4.311247 4.259202 5.312305 5.292501 44 H 9.751234 8.198397 10.478586 9.044744 10.157445 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325909 3.300390 0.000000 34 H 9.928815 2.577802 1.778433 0.000000 35 H 8.219432 3.061651 4.290607 4.728207 0.000000 36 H 9.955552 2.501003 4.743373 4.519635 1.775642 37 H 9.049198 2.483690 4.906184 4.855787 1.774290 38 H 8.615310 4.033257 2.567351 3.474024 3.487578 39 H 10.381803 4.311450 4.507716 4.620886 3.491885 40 H 13.896032 4.521076 6.125939 4.662150 6.451354 41 H 12.859685 5.809628 6.569741 6.158733 5.526035 42 H 11.908243 4.727462 3.640682 2.544107 6.712396 43 H 6.626488 5.172170 4.591009 5.264654 5.934586 44 H 11.149250 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842474 5.944186 7.049212 6.648305 46 H 4.597485 5.563519 4.416613 5.918930 3.817635 47 H 2.673820 8.957087 7.722204 9.092533 8.142410 48 H 2.673393 8.041900 6.640662 8.270226 6.066582 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135892 4.673757 2.393825 0.000000 40 H 4.959349 6.179466 6.006797 4.954225 0.000000 41 H 4.506364 6.275443 4.730855 2.500942 4.303269 42 H 6.195833 7.016413 4.496493 5.224162 4.235919 43 H 6.849122 5.674701 6.556682 8.261456 9.376779 44 H 7.091946 8.242661 3.647378 4.458267 6.725794 45 H 7.970385 6.712453 7.409792 9.223447 11.207506 46 H 5.513983 4.973874 4.245099 5.854846 9.417191 47 H 9.700692 8.515412 8.758346 10.638171 13.290845 48 H 7.822170 7.237006 6.327091 7.911203 11.840850 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433255 7.588493 0.000000 44 H 5.407833 4.166997 9.274810 0.000000 45 H 11.589836 9.338862 2.280796 10.236504 0.000000 46 H 8.335073 7.938587 4.777864 7.403037 4.298962 47 H 13.105222 11.248179 4.715762 11.429820 2.459317 48 H 10.352232 10.139399 6.332177 8.998478 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865691 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820007624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277463990 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3131 608. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3343 2803. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001272 -0.000001762 -0.000001457 2 9 0.000000849 -0.000001230 0.000001013 3 9 -0.000000720 0.000000868 0.000002758 4 8 -0.000000594 0.000000799 0.000000550 5 7 0.000000357 -0.000000561 0.000002365 6 7 0.000000195 -0.000000168 -0.000001421 7 7 -0.000000185 0.000000135 0.000002762 8 7 0.000000247 -0.000000449 0.000004109 9 7 -0.000000803 0.000001298 -0.000003510 10 6 -0.000000043 -0.000000002 0.000000634 11 6 0.000000152 -0.000000203 -0.000000575 12 6 0.000000487 -0.000000693 0.000001232 13 6 -0.000000241 0.000000247 0.000001148 14 6 -0.000000380 0.000000564 -0.000001287 15 6 0.000000442 -0.000000640 -0.000001126 16 6 0.000000283 -0.000000390 0.000001403 17 6 -0.000000815 0.000001110 0.000001582 18 6 0.000000535 -0.000000678 -0.000001913 19 6 0.000000133 -0.000000199 0.000001950 20 6 -0.000001004 0.000001348 0.000002052 21 6 0.000000689 -0.000001008 0.000003253 22 6 0.000001215 -0.000001595 -0.000001959 23 6 -0.000000528 0.000000688 0.000002225 24 6 0.000000241 -0.000000286 -0.000002259 25 6 -0.000000268 0.000000224 0.000003811 26 6 0.000000610 -0.000000762 -0.000002870 27 6 -0.000000393 0.000000604 -0.000001963 28 6 0.000000349 -0.000000364 -0.000003189 29 6 -0.000000673 0.000001011 -0.000002263 30 6 -0.000000309 0.000000535 -0.000002907 31 6 -0.000000671 0.000000919 -0.000003199 32 1 0.000000556 -0.000000752 -0.000000597 33 1 0.000000551 -0.000000816 0.000000901 34 1 0.000000974 -0.000001383 0.000001129 35 1 -0.000000747 0.000001090 -0.000001343 36 1 -0.000000585 0.000000850 -0.000000894 37 1 -0.000000212 0.000000367 -0.000002113 38 1 -0.000000599 0.000000819 0.000001316 39 1 -0.000001203 0.000001623 0.000001377 40 1 0.000000460 -0.000000717 0.000002054 41 1 -0.000001511 0.000002018 0.000002336 42 1 0.000001033 -0.000001550 0.000003173 43 1 0.000001590 -0.000002130 -0.000002270 44 1 -0.000000605 0.000000721 0.000004306 45 1 0.000001096 -0.000001437 -0.000003120 46 1 -0.000000653 0.000000966 -0.000001471 47 1 0.000000599 -0.000000724 -0.000003681 48 1 -0.000001172 0.000001694 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004306 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000013 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= -6.28D-11 DEPred=-3.80D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00130 0.00249 0.00344 0.00358 0.00630 Eigenvalues --- 0.00707 0.01025 0.01207 0.01445 0.01537 Eigenvalues --- 0.01813 0.01903 0.01922 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02167 0.02171 Eigenvalues --- 0.02185 0.02197 0.02205 0.02214 0.02222 Eigenvalues --- 0.02244 0.02251 0.02258 0.02267 0.02431 Eigenvalues --- 0.02484 0.02511 0.02788 0.03522 0.04063 Eigenvalues --- 0.04901 0.05117 0.05411 0.05605 0.05644 Eigenvalues --- 0.05680 0.05916 0.06296 0.06710 0.06812 Eigenvalues --- 0.07882 0.08471 0.08647 0.09154 0.12673 Eigenvalues --- 0.13736 0.15059 0.15599 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16013 Eigenvalues --- 0.16054 0.16106 0.16212 0.16322 0.17245 Eigenvalues --- 0.17736 0.19772 0.20529 0.21686 0.22094 Eigenvalues --- 0.22502 0.22732 0.23091 0.23887 0.24165 Eigenvalues --- 0.24411 0.24665 0.24955 0.25004 0.25099 Eigenvalues --- 0.25285 0.25698 0.25835 0.26462 0.27349 Eigenvalues --- 0.27956 0.28742 0.30466 0.31692 0.32030 Eigenvalues --- 0.32969 0.33624 0.34260 0.34417 0.34452 Eigenvalues --- 0.34523 0.34662 0.34907 0.35181 0.35340 Eigenvalues --- 0.35359 0.35372 0.35450 0.35539 0.35547 Eigenvalues --- 0.35653 0.35903 0.35938 0.36149 0.36235 Eigenvalues --- 0.36983 0.40589 0.41599 0.42320 0.42543 Eigenvalues --- 0.43159 0.44287 0.44911 0.45456 0.45926 Eigenvalues --- 0.46438 0.46556 0.47096 0.47425 0.47663 Eigenvalues --- 0.48439 0.49094 0.49678 0.49756 0.52166 Eigenvalues --- 0.53001 0.53740 0.55331 0.56422 0.61096 Eigenvalues --- 0.63414 0.67154 1.26006 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.88908048D-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: 0.92876 0.07124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 -0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 -0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 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3.13883 D116 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.211199D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631683 2.627290 2 9 0 -3.562804 -1.020799 1.750587 3 9 0 -6.953374 -0.906722 -1.482016 4 8 0 -0.769935 0.276658 -1.202652 5 7 0 -2.140107 1.986269 0.764611 6 7 0 1.556665 -1.067905 0.257502 7 7 0 -1.856145 2.696933 -0.348550 8 7 0 -3.727601 3.486287 0.631668 9 7 0 8.614643 0.925701 -1.746737 10 6 0 -1.498096 -0.215773 -0.101166 11 6 0 -0.872858 -1.581960 0.305566 12 6 0 -1.383120 0.793855 1.069011 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802210 -2.535807 -0.888258 15 6 0 0.489650 -1.405095 0.914494 16 6 0 -3.934390 -0.804866 0.467161 17 6 0 -3.417724 -0.206989 -1.772071 18 6 0 2.656357 -0.963622 1.077726 19 6 0 -5.274434 -0.975575 0.157837 20 6 0 -4.752174 -0.367040 -2.134490 21 6 0 -3.262350 2.458917 1.325594 22 6 0 2.412400 -1.232684 2.402216 23 6 0 -5.660137 -0.748950 -1.156824 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836982 3.584900 -0.382924 26 6 0 5.139967 -0.644407 1.221753 27 6 0 3.983773 -0.110234 -0.833643 28 6 0 6.343018 -0.258737 0.652409 29 6 0 5.181412 0.276593 -1.414891 30 6 0 6.368679 0.205269 -0.671808 31 6 0 7.606503 0.602150 -1.264210 32 1 0 -1.530520 -2.008504 1.069788 33 1 0 -0.332805 1.064114 1.200461 34 1 0 -1.767356 0.383378 2.001389 35 1 0 -0.134129 -2.134889 -1.651944 36 1 0 -1.794078 -2.674781 -1.326382 37 1 0 -0.424084 -3.510684 -0.569715 38 1 0 -0.986164 1.226167 -1.277069 39 1 0 -2.686431 0.085486 -2.517366 40 1 0 -5.988631 -1.272237 0.917223 41 1 0 -5.088478 -0.200751 -3.152146 42 1 0 -3.688662 2.036077 2.224217 43 1 0 3.095737 -1.208281 3.239750 44 1 0 -2.901163 4.328370 -1.165340 45 1 0 5.137412 -1.015879 2.241465 46 1 0 3.058494 -0.057231 -1.397240 47 1 0 7.264475 -0.319078 1.222488 48 1 0 5.205234 0.635567 -2.438868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545120 4.266747 6.301852 0.000000 5 N 4.998340 3.469679 6.048493 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821956 7 N 5.869332 4.597889 6.344510 2.786947 1.350853 8 N 7.094772 4.646823 5.845665 4.734368 2.188120 9 N 9.345097 12.818360 15.677722 9.422717 11.094878 10 C 3.815611 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593676 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108483 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618349 3.615878 2.751170 3.588515 18 C 2.536675 6.255716 9.944971 4.298592 5.639677 19 C 6.555260 2.338498 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884354 3.518424 5.730084 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039885 5.811087 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624505 11.079230 5.080037 6.605362 25 C 7.016360 5.127489 6.190909 3.986114 2.087605 26 C 4.702530 8.726944 12.394679 6.453917 7.754283 27 C 4.966935 8.028586 10.985261 4.783680 6.667206 28 C 6.076923 9.995601 13.482199 7.370346 8.775879 29 C 6.285608 9.389611 12.192529 5.955130 7.828017 30 C 6.759391 10.295901 13.392910 7.158680 8.811055 31 C 8.183901 11.682311 14.639472 8.382986 10.051284 32 H 2.797331 2.359921 6.093682 3.311259 4.052522 33 H 3.240760 3.883605 7.410250 2.566344 2.075253 34 H 3.294181 2.293086 6.379126 3.357397 2.058598 35 H 4.400992 4.957240 6.931044 2.534101 5.181469 36 H 4.822333 3.915582 5.456060 3.126526 5.120290 37 H 3.893471 4.629783 7.088337 3.855409 5.911146 38 H 5.144767 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331947 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781559 3.095909 5.749311 4.833006 2.128604 43 H 2.449301 6.825608 11.107233 6.073170 6.614039 44 H 7.957864 6.128132 6.627736 4.578198 3.128794 45 H 4.435003 8.714054 12.651613 6.959119 8.009761 46 H 4.893672 7.394516 10.048200 3.847885 5.989570 47 H 6.780416 10.862839 14.484712 8.413557 9.693835 48 H 7.109544 9.857666 12.293330 6.112258 8.126543 6 7 8 9 10 6 N 0.000000 7 N 5.117477 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711190 12.827486 0.000000 10 C 3.191604 2.945039 4.383262 10.309139 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573099 2.419698 3.596811 10.387545 1.549800 13 C 4.631685 3.311441 4.126224 11.734242 1.531784 14 C 3.005294 5.365038 6.865399 10.069565 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152960 4.299282 12.859799 2.570127 17 C 5.441037 3.591337 4.417497 12.085590 2.544990 18 C 1.375851 5.983026 7.794587 6.859176 4.382755 19 C 6.832450 5.042662 4.746096 14.147392 3.860714 20 C 6.783383 4.578700 4.852784 13.434781 3.840093 21 C 6.066481 2.199277 1.324191 12.363370 3.507449 22 C 2.315002 6.420988 7.943749 7.767899 4.753210 23 C 7.360997 5.195938 4.987047 14.384777 4.326809 24 C 2.449058 6.710301 8.679666 5.391720 5.485406 25 C 6.431397 1.323521 1.353633 11.835161 4.039445 26 C 3.734861 7.910499 9.800235 4.832240 6.782162 27 C 2.828177 6.497703 8.634083 4.832376 5.531595 28 C 4.870306 8.772923 10.744441 3.509854 7.877359 29 C 4.212288 7.518134 9.688192 3.509777 6.825256 30 C 5.063602 8.600036 10.695747 2.592075 7.898674 31 C 6.457959 9.734899 11.847976 1.163556 9.214955 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000795 2.717738 4.208930 9.421357 2.165697 34 H 4.024485 3.298884 3.917492 11.051175 2.202775 35 H 2.764637 5.292511 7.051635 9.269153 2.819278 36 H 4.039581 5.460340 6.747684 11.021870 2.763237 37 H 3.251896 6.374498 7.830336 10.137331 3.497068 38 H 3.752819 1.944779 4.033224 9.616983 1.929771 39 H 5.199429 3.494681 4.750359 11.358437 2.709414 40 H 7.576838 5.868043 5.276111 15.006106 4.724208 41 H 7.519015 5.167659 5.455592 13.820984 4.711640 42 H 6.404383 3.227069 2.154261 12.975851 3.908556 43 H 3.358906 7.255875 8.683260 7.738040 5.766289 44 H 7.142582 2.102568 2.149731 12.022061 4.873427 45 H 4.093967 8.330846 10.072209 5.636189 7.082235 46 H 2.452575 5.730520 7.919854 5.653237 4.739985 47 H 5.837040 9.733971 11.647129 3.491236 8.862583 48 H 4.846059 7.647336 9.866628 3.491029 7.150124 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405245 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675346 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401583 22 C 3.912909 4.504473 6.154758 4.781116 2.437214 23 C 5.074498 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529298 6.983054 5.318081 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135946 26 C 6.154061 6.681511 8.288639 6.583237 4.722129 27 C 5.201022 5.765502 6.972092 5.365820 4.116011 28 C 7.344391 7.808631 9.383131 7.655912 5.970322 29 C 6.562650 7.037785 8.237597 6.632546 5.501522 30 C 7.522586 7.966635 9.363553 7.679974 6.298619 31 C 8.895735 9.289457 10.657355 8.983016 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050001 3.426973 5.635187 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712009 6.238688 5.569141 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339676 6.867833 8.570204 6.883637 4.849127 46 H 4.547513 5.151183 6.112418 4.615998 3.709423 47 H 8.285638 8.720268 10.375141 8.627893 6.868227 48 H 7.027983 7.465701 8.477389 6.967883 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089832 6.841513 4.148238 4.709330 22 C 6.649001 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604019 4.079879 7.280063 5.199186 4.727978 26 C 9.107091 9.076805 2.508178 10.473841 10.449677 27 C 8.054310 7.461378 2.478636 9.351270 8.836002 28 C 10.293575 10.057478 3.777463 11.650049 11.440360 29 C 9.370673 8.620126 3.758614 10.647353 9.980392 30 C 10.414934 9.856684 4.267143 11.732211 11.231222 31 C 11.754554 11.065542 5.695634 13.054884 12.427133 32 H 2.755085 3.857869 4.315296 3.989422 4.831238 33 H 4.123375 4.468599 3.614120 5.446751 5.718472 34 H 2.908920 4.160679 4.715591 4.188679 5.155362 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147660 3.837844 37 H 4.551792 4.617569 4.323275 5.521051 5.573454 38 H 3.982395 2.865563 4.858827 5.029502 4.178075 39 H 3.355225 1.084341 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349416 4.590760 7.111392 3.981790 5.089632 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484772 4.604828 7.995158 5.959450 5.139296 45 H 9.246094 9.484362 2.740922 10.618365 10.833923 46 H 7.275670 6.488785 2.666218 8.526390 7.851501 47 H 11.234815 11.094563 4.655227 12.601139 12.476837 48 H 9.698071 8.689645 4.628241 10.916140 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854912 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861814 2.536286 9.745706 0.000000 25 C 2.089931 7.649976 5.229855 8.001262 0.000000 26 C 8.957697 3.029716 11.059422 1.403645 9.170264 27 C 7.985558 3.768274 9.670440 1.403645 7.770448 28 C 10.005094 4.411366 12.148636 2.425168 10.005891 29 C 9.141658 4.951328 10.893003 2.426062 8.735244 30 C 10.090850 5.212434 12.076348 2.799646 9.810686 31 C 11.326369 6.617250 13.335695 4.228164 10.896781 32 H 4.798179 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775665 6.101185 4.633290 3.890035 34 H 2.645670 4.499187 5.139088 5.983984 4.132650 35 H 6.305121 4.871857 5.718631 4.864516 6.452272 36 H 5.961850 5.803149 4.322498 6.375426 6.415713 37 H 6.876342 4.697585 5.948792 5.370087 7.496952 38 H 3.670770 5.579725 5.075586 5.537401 3.128681 39 H 4.553373 7.206798 3.374950 7.310343 4.101757 40 H 4.639061 8.531360 2.164118 9.965967 5.934227 41 H 5.518944 9.390368 2.146771 9.746293 5.202786 42 H 1.080768 6.923831 4.803596 8.249632 3.149825 43 H 7.585354 1.081207 9.808475 2.945826 8.443666 44 H 3.135293 8.478604 5.778511 8.579548 1.081222 45 H 9.136138 2.738345 11.322839 2.164599 9.573168 46 H 7.327885 4.029267 8.749332 2.148206 7.003613 47 H 10.887696 5.076323 13.148822 3.409846 10.947960 48 H 9.444351 5.892909 11.028002 3.411110 8.809240 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134648 8.076416 7.513011 8.386375 33 H 5.733300 4.914216 6.827658 6.153604 7.010912 34 H 7.026755 6.430905 8.246831 7.743885 8.565791 35 H 6.188356 4.661111 7.126248 5.841781 6.980222 36 H 7.661356 6.340603 8.715802 7.574688 8.680653 37 H 6.510266 5.573322 7.606735 6.817579 7.743407 38 H 6.875510 5.165546 7.723000 6.241769 7.449986 39 H 8.704381 6.882212 9.575850 7.947007 9.242047 40 H 11.150453 10.191400 12.376061 11.515533 12.546360 41 H 11.133235 9.364261 12.048116 10.426723 11.729594 42 H 9.280873 8.533663 10.410156 9.747671 10.624919 43 H 2.927310 4.311247 4.259202 5.312305 5.292500 44 H 9.751230 8.198388 10.478580 9.044732 10.157435 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325901 3.300390 0.000000 34 H 9.928808 2.577803 1.778433 0.000000 35 H 8.219434 3.061651 4.290606 4.728207 0.000000 36 H 9.955554 2.501003 4.743372 4.519635 1.775642 37 H 9.049202 2.483690 4.906183 4.855788 1.774291 38 H 8.615306 4.033257 2.567352 3.474024 3.487577 39 H 10.381803 4.311449 4.507716 4.620886 3.491885 40 H 13.896030 4.521075 6.125939 4.662150 6.451355 41 H 12.859686 5.809627 6.569741 6.158733 5.526037 42 H 11.908233 4.727464 3.640681 2.544107 6.712398 43 H 6.626487 5.172170 4.591010 5.264654 5.934585 44 H 11.149239 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842474 5.944185 7.049211 6.648305 46 H 4.597485 5.563519 4.416603 5.918923 3.817640 47 H 2.673820 8.957087 7.722200 9.092530 8.142411 48 H 2.673393 8.041901 6.640651 8.270218 6.066586 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393825 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224164 4.235922 43 H 6.849122 5.674701 6.556684 8.261457 9.376778 44 H 7.091945 8.242661 3.647377 4.458268 6.725795 45 H 7.970385 6.712453 7.409793 9.223448 11.207505 46 H 5.513986 4.973881 4.245093 5.854845 9.417190 47 H 9.700693 8.515414 8.758345 10.638172 13.290843 48 H 7.822173 7.237013 6.327084 7.911203 11.840848 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433256 7.588493 0.000000 44 H 5.407835 4.166997 9.274811 0.000000 45 H 11.589836 9.338860 2.280796 10.236503 0.000000 46 H 8.335074 7.938577 4.777864 7.403025 4.298962 47 H 13.105223 11.248174 4.715761 11.429815 2.459317 48 H 10.352233 10.139387 6.332176 8.998463 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820642480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278098913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1603 1400. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001230 -0.000001770 -0.000001428 2 9 0.000000825 -0.000001223 0.000000944 3 9 -0.000000799 0.000000860 0.000002732 4 8 -0.000000589 0.000000814 0.000000607 5 7 0.000000338 -0.000000535 0.000002339 6 7 0.000000109 -0.000000190 -0.000001350 7 7 -0.000000224 0.000000068 0.000002936 8 7 0.000000199 -0.000000411 0.000004097 9 7 -0.000000832 0.000001273 -0.000003502 10 6 -0.000000138 0.000000016 0.000000621 11 6 0.000000197 -0.000000213 -0.000000557 12 6 0.000000478 -0.000000656 0.000001219 13 6 -0.000000353 0.000000221 0.000001122 14 6 -0.000000386 0.000000566 -0.000001288 15 6 0.000000507 -0.000000607 -0.000001209 16 6 0.000000442 -0.000000341 0.000001356 17 6 -0.000000699 0.000001110 0.000001741 18 6 0.000000546 -0.000000681 -0.000002000 19 6 0.000000170 -0.000000220 0.000002032 20 6 -0.000000953 0.000001375 0.000001973 21 6 0.000000813 -0.000001097 0.000003194 22 6 0.000001220 -0.000001568 -0.000001955 23 6 -0.000000554 0.000000666 0.000002248 24 6 0.000000205 -0.000000280 -0.000002269 25 6 -0.000000269 0.000000278 0.000003751 26 6 0.000000607 -0.000000742 -0.000002871 27 6 -0.000000376 0.000000590 -0.000001951 28 6 0.000000351 -0.000000343 -0.000003196 29 6 -0.000000697 0.000000990 -0.000002266 30 6 -0.000000332 0.000000521 -0.000002894 31 6 -0.000000606 0.000000949 -0.000003219 32 1 0.000000585 -0.000000750 -0.000000603 33 1 0.000000554 -0.000000835 0.000000905 34 1 0.000000991 -0.000001365 0.000001098 35 1 -0.000000758 0.000001079 -0.000001332 36 1 -0.000000571 0.000000843 -0.000000896 37 1 -0.000000210 0.000000353 -0.000002122 38 1 -0.000000603 0.000000788 0.000001311 39 1 -0.000001231 0.000001631 0.000001370 40 1 0.000000439 -0.000000725 0.000002054 41 1 -0.000001526 0.000002020 0.000002322 42 1 0.000001029 -0.000001544 0.000003163 43 1 0.000001606 -0.000002136 -0.000002234 44 1 -0.000000617 0.000000735 0.000004312 45 1 0.000001102 -0.000001436 -0.000003103 46 1 -0.000000651 0.000000958 -0.000001475 47 1 0.000000598 -0.000000720 -0.000003675 48 1 -0.000001166 0.000001683 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004312 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000035 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 Trust test= 0.00D+00 RLast= 9.43D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00115 0.00225 0.00351 0.00375 0.00651 Eigenvalues --- 0.00701 0.01020 0.01214 0.01452 0.01538 Eigenvalues --- 0.01811 0.01894 0.01922 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02173 Eigenvalues --- 0.02184 0.02197 0.02205 0.02214 0.02222 Eigenvalues --- 0.02244 0.02250 0.02258 0.02267 0.02439 Eigenvalues --- 0.02475 0.02512 0.02792 0.03519 0.04064 Eigenvalues --- 0.04898 0.05122 0.05415 0.05615 0.05646 Eigenvalues --- 0.05680 0.05925 0.06293 0.06712 0.06798 Eigenvalues --- 0.07861 0.08536 0.08656 0.09171 0.12731 Eigenvalues --- 0.14357 0.15097 0.15610 0.15963 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16016 Eigenvalues --- 0.16068 0.16105 0.16250 0.16321 0.17274 Eigenvalues --- 0.17756 0.19690 0.20549 0.21711 0.22082 Eigenvalues --- 0.22537 0.22745 0.23156 0.23929 0.24147 Eigenvalues --- 0.24458 0.24663 0.24959 0.25003 0.25100 Eigenvalues --- 0.25328 0.25762 0.25879 0.26462 0.27410 Eigenvalues --- 0.27962 0.28703 0.30510 0.31907 0.32152 Eigenvalues --- 0.33056 0.33684 0.34242 0.34451 0.34456 Eigenvalues --- 0.34593 0.34662 0.34901 0.35228 0.35341 Eigenvalues --- 0.35359 0.35405 0.35470 0.35550 0.35582 Eigenvalues --- 0.35666 0.35909 0.35968 0.36174 0.36248 Eigenvalues --- 0.37141 0.40927 0.41613 0.42305 0.42674 Eigenvalues --- 0.43178 0.44566 0.44985 0.45480 0.46132 Eigenvalues --- 0.46545 0.46726 0.47284 0.47428 0.47732 Eigenvalues --- 0.48998 0.49177 0.49709 0.49815 0.52157 Eigenvalues --- 0.53154 0.53737 0.55604 0.56506 0.61427 Eigenvalues --- 0.63398 0.67466 1.26089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.33685746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14600455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30534 R2 3.23609 0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 0.00000 0.00000 0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 0.00000 -0.00000 -0.00000 2.00216 A46 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 -0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12222 0.00000 0.00000 -0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10880 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09589 0.00000 0.00000 -0.00000 -0.00000 2.09588 A82 2.09324 -0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 0.00000 0.00000 0.00513 D2 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D3 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.12628 0.00000 0.00000 0.00001 0.00001 3.12628 D5 -2.85343 0.00000 0.00000 -0.00000 -0.00000 -2.85343 D6 -0.76882 -0.00000 0.00000 -0.00000 -0.00000 -0.76882 D7 1.34083 0.00000 0.00000 -0.00000 -0.00000 1.34083 D8 3.00632 0.00000 0.00000 -0.00001 -0.00001 3.00631 D9 0.01303 0.00000 0.00000 0.00000 0.00000 0.01303 D10 -1.01139 -0.00000 0.00000 -0.00000 -0.00000 -1.01139 D11 1.06872 -0.00000 0.00000 -0.00000 -0.00000 1.06871 D12 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13644 D13 1.94775 -0.00000 0.00000 -0.00001 -0.00001 1.94774 D14 -2.25533 -0.00000 0.00000 -0.00001 -0.00001 -2.25534 D15 -0.18759 -0.00000 0.00000 -0.00001 -0.00001 -0.18761 D16 -0.02027 0.00000 0.00000 -0.00000 -0.00000 -0.02028 D17 3.13010 0.00000 0.00000 0.00000 0.00000 3.13010 D18 -2.99403 -0.00000 0.00000 0.00001 0.00001 -2.99403 D19 0.15634 -0.00000 0.00000 0.00001 0.00001 0.15635 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12711 -0.00000 0.00000 -0.00000 -0.00000 3.12711 D22 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D23 -3.12785 -0.00000 0.00000 -0.00001 -0.00001 -3.12785 D24 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D25 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D26 0.01762 -0.00000 0.00000 0.00000 0.00000 0.01762 D27 -3.13322 -0.00000 0.00000 -0.00000 -0.00000 -3.13322 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D30 -0.93739 -0.00000 0.00000 -0.00001 -0.00001 -0.93740 D31 1.22058 -0.00000 0.00000 -0.00001 -0.00001 1.22057 D32 -3.01251 -0.00000 0.00000 -0.00001 -0.00001 -3.01253 D33 -3.00809 -0.00000 0.00000 -0.00001 -0.00001 -3.00810 D34 -0.85012 -0.00000 0.00000 -0.00001 -0.00001 -0.85013 D35 1.19997 -0.00000 0.00000 -0.00001 -0.00001 1.19996 D36 1.16808 -0.00000 0.00000 -0.00001 -0.00001 1.16807 D37 -2.95714 -0.00000 0.00000 -0.00001 -0.00001 -2.95715 D38 -0.90705 -0.00000 0.00000 -0.00001 -0.00001 -0.90706 D39 1.23586 0.00000 0.00000 0.00000 0.00000 1.23586 D40 -0.84526 -0.00000 0.00000 0.00000 0.00000 -0.84526 D41 -2.95558 0.00000 0.00000 0.00000 0.00000 -2.95558 D42 -2.99010 0.00000 0.00000 0.00000 0.00000 -2.99010 D43 1.21197 -0.00000 0.00000 0.00000 0.00000 1.21197 D44 -0.89836 0.00000 0.00000 0.00000 0.00000 -0.89835 D45 -0.88640 0.00000 0.00000 0.00000 0.00000 -0.88640 D46 -2.96752 -0.00000 0.00000 0.00000 0.00000 -2.96752 D47 1.20534 0.00000 0.00000 0.00000 0.00000 1.20534 D48 -3.05775 -0.00000 0.00000 -0.00000 -0.00000 -3.05775 D49 0.07229 -0.00000 0.00000 -0.00000 -0.00000 0.07229 D50 1.15497 -0.00000 0.00000 -0.00000 -0.00000 1.15497 D51 -1.99818 -0.00000 0.00000 -0.00000 -0.00000 -1.99819 D52 -0.95657 -0.00000 0.00000 -0.00000 -0.00000 -0.95658 D53 2.17346 0.00000 0.00000 -0.00000 -0.00000 2.17346 D54 1.11575 0.00000 0.00000 -0.00000 -0.00000 1.11575 D55 -0.98286 0.00000 0.00000 -0.00000 -0.00000 -0.98286 D56 -3.07503 0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 0.00000 0.00000 -0.00000 -0.00000 -1.05378 D58 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D59 1.03862 0.00000 0.00000 -0.00000 -0.00000 1.03862 D60 -3.12183 -0.00000 0.00000 -0.00000 -0.00000 -3.12183 D61 1.06274 -0.00000 0.00000 -0.00000 -0.00000 1.06274 D62 -1.02943 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87884 -0.00000 0.00000 -0.00003 -0.00003 1.87881 D64 -1.25189 -0.00000 0.00000 -0.00003 -0.00003 -1.25191 D65 -2.23780 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-0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 -0.00000 0.00000 -0.00001 -0.00001 -3.12651 D87 3.13058 0.00000 0.00000 0.00001 0.00001 3.13059 D88 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D89 -2.96830 -0.00000 0.00000 -0.00005 -0.00005 -2.96834 D90 0.17530 -0.00000 0.00000 -0.00005 -0.00005 0.17525 D91 0.18775 -0.00000 0.00000 -0.00005 -0.00005 0.18770 D92 -2.95184 -0.00000 0.00000 -0.00005 -0.00005 -2.95189 D93 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 -0.00001 -0.00001 0.02227 D103 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12131 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00441 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12502 -0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 -0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.137253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762351 -1.631635 2.627296 2 9 0 -3.562814 -1.020830 1.750570 3 9 0 -6.953357 -0.906738 -1.482061 4 8 0 -0.769932 0.276698 -1.202623 5 7 0 -2.140141 1.986268 0.764650 6 7 0 1.556674 -1.067895 0.257501 7 7 0 -1.856176 2.696952 -0.348497 8 7 0 -3.727659 3.486261 0.631705 9 7 0 8.614669 0.925609 -1.746776 10 6 0 -1.498099 -0.215755 -0.101151 11 6 0 -0.872850 -1.581942 0.305566 12 6 0 -1.383144 0.793858 1.069040 13 6 0 -2.971800 -0.418674 -0.466375 14 6 0 -0.802196 -2.535776 -0.888268 15 6 0 0.489656 -1.405073 0.914495 16 6 0 -3.934391 -0.804881 0.467144 17 6 0 -3.417712 -0.206962 -1.772073 18 6 0 2.656365 -0.963602 1.077725 19 6 0 -5.274431 -0.975600 0.157806 20 6 0 -4.752157 -0.367021 -2.134506 21 6 0 -3.262400 2.458889 1.325623 22 6 0 2.412404 -1.232643 2.402219 23 6 0 -5.660125 -0.748958 -1.156855 24 6 0 3.943588 -0.572025 0.491247 25 6 0 -2.837027 3.584903 -0.382873 26 6 0 5.139969 -0.644345 1.221768 27 6 0 3.983797 -0.110315 -0.833677 28 6 0 6.343023 -0.258699 0.652416 29 6 0 5.181440 0.276488 -1.414934 30 6 0 6.368697 0.205223 -0.671830 31 6 0 7.606526 0.602079 -1.264241 32 1 0 -1.530509 -2.008499 1.069784 33 1 0 -0.332833 1.064127 1.200502 34 1 0 -1.767383 0.383365 2.001410 35 1 0 -0.134121 -2.134843 -1.651952 36 1 0 -1.794063 -2.674756 -1.326390 37 1 0 -0.424059 -3.510652 -0.569736 38 1 0 -0.986170 1.226206 -1.277031 39 1 0 -2.686416 0.085532 -2.517358 40 1 0 -5.988631 -1.272282 0.917180 41 1 0 -5.088454 -0.200718 -3.152163 42 1 0 -3.688718 2.036028 2.224234 43 1 0 3.095737 -1.208233 3.239755 44 1 0 -2.901208 4.328383 -1.165279 45 1 0 5.137405 -1.015748 2.241505 46 1 0 3.058526 -0.057358 -1.397290 47 1 0 7.264473 -0.318992 1.222512 48 1 0 5.205272 0.635397 -2.438933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455198 0.000000 3 F 8.771798 4.686011 0.000000 4 O 4.545097 4.266745 6.301853 0.000000 5 N 4.998313 3.469679 6.048490 2.944531 0.000000 6 N 2.562163 5.332975 8.687500 3.058265 4.821986 7 N 5.869301 4.597890 6.344510 2.786949 1.350853 8 N 7.094748 4.646816 5.845646 4.734364 2.188120 9 N 9.345100 12.818391 15.677723 9.422734 11.094963 10 C 3.815596 2.887917 5.669586 1.409247 2.451679 11 C 2.840208 3.104640 6.373701 2.395781 3.814302 12 C 3.593651 2.916939 6.358256 2.409136 1.444831 13 C 4.998596 2.372073 4.137948 2.423598 2.826804 14 C 3.952779 4.108471 6.390863 2.830171 4.997110 15 C 1.749108 4.155620 7.835194 2.982801 4.294121 16 C 5.235376 1.353471 3.594987 3.737879 3.331419 17 C 6.233544 3.618349 3.615879 2.751171 3.588511 18 C 2.536676 6.255732 9.944973 4.298586 5.639700 19 C 6.555265 2.338499 2.347913 4.869243 4.354847 20 C 7.394851 4.115315 2.358444 4.140157 4.556940 21 C 5.884332 3.518418 5.730069 4.167299 1.340719 22 C 1.712462 6.014377 10.144521 5.039866 5.811083 23 C 7.506472 3.595239 1.342796 4.996804 4.854268 24 C 3.975644 7.624525 11.079232 5.080038 6.605404 25 C 7.016332 5.127487 6.190899 3.986112 2.087604 26 C 4.702530 8.726958 12.394679 6.453907 7.754294 27 C 4.966937 8.028618 10.985264 4.783705 6.667303 28 C 6.076924 9.995619 13.482198 7.370342 8.775907 29 C 6.285610 9.389644 12.192531 5.955157 7.828121 30 C 6.759393 10.295928 13.392911 7.158692 8.811125 31 C 8.183903 11.682340 14.639473 8.383001 10.051363 32 H 2.797334 2.359920 6.093691 3.311259 4.052520 33 H 3.240726 3.883606 7.410249 2.566341 2.075253 34 H 3.294163 2.293089 6.379127 3.357397 2.058597 35 H 4.401004 4.957228 6.931023 2.534104 5.181470 36 H 4.822342 3.915563 5.456045 3.126539 5.120289 37 H 3.893493 4.629775 7.088331 3.855411 5.911146 38 H 5.144740 4.566687 6.340253 0.976658 2.465320 39 H 6.427295 4.495255 4.501469 2.331949 3.831812 40 H 6.973478 2.577277 2.611643 5.841894 5.045026 41 H 8.347550 5.199707 2.601070 4.762171 5.368135 42 H 5.781542 3.095899 5.749293 4.833001 2.128603 43 H 2.449299 6.825621 11.107238 6.073149 6.614031 44 H 7.957834 6.128130 6.627726 4.578197 3.128794 45 H 4.435002 8.714060 12.651614 6.959099 8.009736 46 H 4.893675 7.394555 10.048205 3.847931 5.989702 47 H 6.780415 10.862852 14.484710 8.413547 9.693844 48 H 7.109547 9.857705 12.293333 6.112298 8.126678 6 7 8 9 10 6 N 0.000000 7 N 5.117504 0.000000 8 N 6.986025 2.255273 0.000000 9 N 7.603057 10.711276 12.827594 0.000000 10 C 3.191616 2.945039 4.383257 10.309164 0.000000 11 C 2.483775 4.438880 5.826061 10.025614 1.556542 12 C 3.573129 2.419697 3.596811 10.387610 1.549800 13 C 4.631691 3.311440 4.126211 11.734257 1.531783 14 C 3.005283 5.365041 6.865390 10.069536 2.546828 15 C 1.297635 4.891286 6.464586 8.861731 2.529266 16 C 5.501356 4.152961 4.299270 12.859819 2.570126 17 C 5.441037 3.591334 4.417479 12.085592 2.544990 18 C 1.375851 5.983042 7.794612 6.859177 4.382761 19 C 6.832455 5.042663 4.746082 14.147407 3.860713 20 C 6.783382 4.578697 4.852762 13.434779 3.840093 21 C 6.066512 2.199277 1.324191 12.363469 3.507444 22 C 2.315001 6.420975 7.943749 7.767902 4.753205 23 C 7.360999 5.195937 4.987028 14.384781 4.326809 24 C 2.449058 6.710338 8.679714 5.391721 5.485419 25 C 6.431424 1.323521 1.353634 11.835261 4.039442 26 C 3.734864 7.910501 9.800250 4.832241 6.782164 27 C 2.828172 6.497802 8.634192 4.832376 5.531627 28 C 4.870308 8.772945 10.744477 3.509854 7.877367 29 C 4.212284 7.518242 9.688313 3.509778 6.825289 30 C 5.063602 8.600104 10.695832 2.592075 7.898695 31 C 6.457958 9.734978 11.848075 1.163556 9.214978 32 H 3.327948 4.925327 5.933950 10.930079 2.141511 33 H 3.000834 2.717736 4.208932 9.421434 2.165697 34 H 4.024515 3.298883 3.917492 11.051241 2.202776 35 H 2.764629 5.292514 7.051625 9.269125 2.819276 36 H 4.039573 5.460346 6.747671 11.021844 2.763239 37 H 3.251874 6.374500 7.830328 10.137279 3.497068 38 H 3.752831 1.944782 4.033222 9.617023 1.929771 39 H 5.199427 3.494677 4.750341 11.358435 2.709414 40 H 7.576845 5.868044 5.276099 15.006124 4.724207 41 H 7.519011 5.167655 5.455569 13.820974 4.711640 42 H 6.404413 3.227069 2.154261 12.975950 3.908549 43 H 3.358906 7.255858 8.683257 7.738047 5.766281 44 H 7.142607 2.102569 2.149731 12.022165 4.873425 45 H 4.093974 8.330811 10.072185 5.636188 7.082227 46 H 2.452566 5.730661 7.919998 5.653237 4.740031 47 H 5.837043 9.733972 11.647144 3.491236 8.862584 48 H 4.846053 7.647482 9.866788 3.491030 7.150166 11 12 13 14 15 11 C 0.000000 12 C 2.547101 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905767 3.060604 0.000000 15 C 1.502831 2.892501 3.855057 2.489443 0.000000 16 C 3.162746 3.070360 1.395419 3.826719 4.486930 17 C 3.561386 3.634974 1.395889 3.611843 4.890874 18 C 3.665233 4.405267 5.861521 4.277675 2.217243 19 C 4.445604 4.370749 2.449873 4.850701 5.829385 20 C 4.741203 4.791723 2.440287 4.675340 6.152282 21 C 4.804038 2.523839 3.402363 5.991710 5.401588 22 C 3.912909 4.504470 6.154756 4.781120 2.437214 23 C 5.074499 5.062357 2.795164 5.183081 6.522330 24 C 4.924681 5.529336 6.983061 5.318067 3.578093 25 C 5.570298 3.465798 4.006715 6.469828 6.135947 26 C 6.154064 6.681523 8.288640 6.583242 4.722132 27 C 5.201017 5.765581 6.972111 5.365777 4.116008 28 C 7.344393 7.808656 9.383135 7.655909 5.970323 29 C 6.562645 7.037866 8.237617 6.632503 5.501520 30 C 7.522584 7.966691 9.363565 7.679950 6.298619 31 C 8.895733 9.289518 10.657369 8.982989 7.708786 32 H 1.094758 2.806229 2.639062 2.154629 2.114073 33 H 2.845033 1.092465 3.455622 4.188384 2.618250 34 H 2.745634 1.088787 2.860743 4.219384 3.078005 35 H 2.164092 4.188216 3.521825 1.091002 2.740130 36 H 2.169367 4.235354 2.686372 1.093191 3.442243 37 H 2.165061 4.704705 4.007743 1.093085 2.733365 38 H 3.225391 2.418380 2.702873 3.786488 3.728871 39 H 3.746784 3.881043 2.131244 3.616003 4.907846 40 H 5.161509 5.050001 3.426973 5.635173 6.479649 41 H 5.624498 5.704127 3.426541 5.380495 7.007389 42 H 4.969920 2.862364 3.711996 6.238675 5.569147 43 H 4.949628 5.364770 7.153588 5.830679 3.498176 44 H 6.419468 4.448547 4.798750 7.183263 6.978248 45 H 6.339685 6.867817 8.570199 6.883663 4.849133 46 H 4.547504 5.151290 6.112445 4.615932 3.709417 47 H 8.285642 8.720279 10.375141 8.627900 6.868230 48 H 7.027975 7.465803 8.477415 6.967824 6.135636 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620881 6.751908 0.000000 19 C 1.385837 2.786152 7.983979 0.000000 20 C 2.762074 1.392021 8.096947 2.428546 0.000000 21 C 3.441039 4.089818 6.841540 4.148226 4.709314 22 C 6.649007 7.243410 1.373384 8.011921 8.524207 23 C 2.370371 2.387607 8.614141 1.388690 1.387834 24 C 7.881456 7.710034 1.467730 9.232872 9.085846 25 C 4.604014 4.079868 7.280082 5.199179 4.727965 26 C 9.107098 9.076799 2.508179 10.473847 10.449672 27 C 8.054331 7.461385 2.478636 9.351285 8.836003 28 C 10.293584 10.057473 3.777463 11.650057 11.440354 29 C 9.370696 8.620132 3.758614 10.647369 9.980393 30 C 10.414951 9.856685 4.267143 11.732224 11.231220 31 C 11.754573 11.065544 5.695635 13.054897 12.427131 32 H 2.755089 3.857878 4.315297 3.989428 4.831247 33 H 4.123375 4.468596 3.614148 5.446751 5.718470 34 H 2.908922 4.160679 4.715618 4.188681 5.155363 35 H 4.549881 3.809609 4.075506 5.571522 4.968331 36 H 3.360684 2.987452 5.339862 4.147641 3.837840 37 H 4.551785 4.617569 4.323263 5.521043 5.573452 38 H 3.982395 2.865560 4.858827 5.029502 4.178073 39 H 3.355224 1.084341 6.524616 3.870443 2.149109 40 H 2.154275 3.869964 8.651995 1.083860 3.414844 41 H 3.846591 2.167041 8.857549 3.404544 1.084609 42 H 3.349401 4.590744 7.111423 3.981774 5.089614 43 H 7.567877 8.279250 2.219744 8.922570 9.548810 44 H 5.484768 4.604817 7.995173 5.959445 5.139283 45 H 9.246096 9.484354 2.740923 10.618368 10.833917 46 H 7.275698 6.488798 2.666217 8.526409 7.851506 47 H 11.234821 11.094555 4.655227 12.601144 12.476830 48 H 9.698099 8.689656 4.628241 10.916160 10.012388 21 22 23 24 25 21 C 0.000000 22 C 6.854915 0.000000 23 C 4.711906 8.835535 0.000000 24 C 7.861863 2.536287 9.745709 0.000000 25 C 2.089931 7.649967 5.229845 8.001304 0.000000 26 C 8.957715 3.029714 11.059422 1.403645 9.170271 27 C 7.985660 3.768278 9.670447 1.403644 7.770553 28 C 10.005131 4.411366 12.148637 2.425168 10.005919 29 C 9.141770 4.951332 10.893010 2.426062 8.735363 30 C 10.090930 5.212437 12.076352 2.799647 9.810764 31 C 11.326460 6.617253 13.335699 4.228165 10.896873 32 H 4.798172 4.233662 4.857787 5.688928 5.924807 33 H 3.247057 3.775659 6.101184 4.633337 3.890035 34 H 2.645669 4.499193 5.139089 5.984024 4.132649 35 H 6.305113 4.871863 5.718612 4.864505 6.452268 36 H 5.961836 5.803152 4.322485 6.375415 6.415709 37 H 6.876335 4.697591 5.948786 5.370061 7.496949 38 H 3.670768 5.579706 5.075586 5.537414 3.128680 39 H 4.553360 7.206787 3.374950 7.310337 4.101745 40 H 4.639051 8.531372 2.164118 9.965980 5.934222 41 H 5.518927 9.390362 2.146772 9.746286 5.202771 42 H 1.080768 6.923841 4.803578 8.249683 3.149825 43 H 7.585354 1.081207 9.808478 2.945829 8.443653 44 H 3.135293 8.478592 5.778502 8.579587 1.081223 45 H 9.136119 2.738339 11.322838 2.164600 9.573135 46 H 7.328019 4.029272 8.749342 2.148206 7.003759 47 H 10.887714 5.076321 13.148820 3.409846 10.947965 48 H 9.444495 5.892914 11.028011 3.411110 8.809401 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792210 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451482 1.428518 32 H 6.810234 6.134642 8.076417 7.513005 8.386373 33 H 5.733314 4.914315 6.827688 6.153705 7.010981 34 H 7.026772 6.430980 8.246861 7.743963 8.565848 35 H 6.188366 4.661066 7.126249 5.841736 6.980200 36 H 7.661362 6.340567 8.715800 7.574650 8.680633 37 H 6.510269 5.573253 7.606724 6.817507 7.743364 38 H 6.875502 5.165600 7.723003 6.241826 7.450017 39 H 8.704371 6.882214 9.575841 7.947009 9.242044 40 H 11.150463 10.191418 12.376072 11.515552 12.546376 41 H 11.133226 9.364256 12.048106 10.426716 11.729585 42 H 9.280897 8.533762 10.410197 9.747780 10.625000 43 H 2.927306 4.311256 4.259202 5.312314 5.292507 44 H 9.751233 8.198494 10.478604 9.044854 10.157514 45 H 1.085270 3.406958 2.133505 3.878319 3.390335 46 H 3.396531 1.084708 3.876823 2.149076 3.398893 47 H 2.149272 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785101 0.000000 33 H 8.325976 3.300385 0.000000 34 H 9.928871 2.577799 1.778433 0.000000 35 H 8.219408 3.061651 4.290616 4.728210 0.000000 36 H 9.955530 2.501002 4.743377 4.519631 1.775642 37 H 9.049154 2.483692 4.906187 4.855789 1.774290 38 H 8.615342 4.033257 2.567351 3.474025 3.487579 39 H 10.381800 4.311458 4.507714 4.620886 3.491877 40 H 13.896047 4.521079 6.125939 4.662152 6.451337 41 H 12.859676 5.809637 6.569738 6.158733 5.526020 42 H 11.908325 4.727454 3.640684 2.544106 6.712387 43 H 6.626494 5.172171 4.590999 5.264658 5.934592 44 H 11.149333 6.857871 4.780046 5.184270 7.047476 45 H 4.583032 6.842482 5.944163 7.049202 6.648335 46 H 4.597485 5.563510 4.416737 5.919019 3.817563 47 H 2.673820 8.957090 7.722212 9.092546 8.142422 48 H 2.673393 8.041892 6.640776 8.270313 6.066522 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984047 4.822247 0.000000 39 H 3.135903 4.673760 2.393822 0.000000 40 H 4.959329 6.179457 6.006798 4.954225 0.000000 41 H 4.506364 6.275442 4.730853 2.500941 4.303269 42 H 6.195816 7.016405 4.496491 5.224150 4.235907 43 H 6.849125 5.674709 6.556662 8.261445 9.376791 44 H 7.091945 8.242659 3.647377 4.458255 6.725791 45 H 7.970409 6.712488 7.409765 9.223435 11.207512 46 H 5.513929 4.973779 4.245181 5.854855 9.417211 47 H 9.700700 8.515419 8.758336 10.638160 13.290852 48 H 7.822120 7.236918 6.327166 7.911210 11.840870 41 42 43 44 45 41 H 0.000000 42 H 5.988985 0.000000 43 H 10.433250 7.588501 0.000000 44 H 5.407820 4.166997 9.274794 0.000000 45 H 11.589828 9.338848 2.280780 10.236465 0.000000 46 H 8.335071 7.938702 4.777875 7.403174 4.298962 47 H 13.105212 11.248197 4.715758 11.429817 2.459316 48 H 10.352226 10.139524 6.332188 8.998631 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627914 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0814396376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0271852438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001285 -0.000001756 -0.000001543 2 9 0.000000863 -0.000001279 0.000001185 3 9 -0.000000552 0.000000878 0.000002820 4 8 -0.000000613 0.000000709 0.000000351 5 7 0.000000305 -0.000000636 0.000002365 6 7 0.000000251 -0.000000095 -0.000001545 7 7 -0.000000118 0.000000322 0.000002420 8 7 0.000000396 -0.000000461 0.000004125 9 7 -0.000000843 0.000001310 -0.000003497 10 6 0.000000249 -0.000000038 0.000000723 11 6 0.000000142 -0.000000138 -0.000000625 12 6 0.000000591 -0.000000743 0.000001234 13 6 0.000000041 0.000000323 0.000001077 14 6 -0.000000373 0.000000480 -0.000001310 15 6 0.000000475 -0.000000666 -0.000000914 16 6 -0.000000127 -0.000000499 0.000001623 17 6 -0.000001099 0.000001127 0.000001182 18 6 0.000000330 -0.000000749 -0.000001848 19 6 0.000000034 -0.000000165 0.000001768 20 6 -0.000001157 0.000001271 0.000002250 21 6 0.000000481 -0.000000922 0.000003421 22 6 0.000001210 -0.000001636 -0.000001808 23 6 -0.000000393 0.000000753 0.000002139 24 6 0.000000442 -0.000000270 -0.000002207 25 6 -0.000000332 0.000000149 0.000003924 26 6 0.000000714 -0.000000767 -0.000002846 27 6 -0.000000464 0.000000659 -0.000002122 28 6 0.000000240 -0.000000442 -0.000003078 29 6 -0.000000612 0.000001028 -0.000002232 30 6 -0.000000248 0.000000587 -0.000003004 31 6 -0.000000708 0.000000893 -0.000003179 32 1 0.000000516 -0.000000758 -0.000000567 33 1 0.000000564 -0.000000781 0.000000913 34 1 0.000000920 -0.000001454 0.000001169 35 1 -0.000000727 0.000001127 -0.000001341 36 1 -0.000000615 0.000000859 -0.000000890 37 1 -0.000000229 0.000000406 -0.000002091 38 1 -0.000000616 0.000000865 0.000001400 39 1 -0.000001117 0.000001619 0.000001419 40 1 0.000000511 -0.000000706 0.000002060 41 1 -0.000001483 0.000002012 0.000002371 42 1 0.000001014 -0.000001510 0.000003131 43 1 0.000001594 -0.000002113 -0.000002344 44 1 -0.000000584 0.000000686 0.000004309 45 1 0.000001075 -0.000001446 -0.000003169 46 1 -0.000000661 0.000000979 -0.000001465 47 1 0.000000619 -0.000000728 -0.000003684 48 1 -0.000001193 0.000001717 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004309 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000066 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= 1.41D-10 DEPred=-1.14D-11 R=-1.24D+01 Trust test=-1.24D+01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00131 0.00263 0.00336 0.00375 0.00639 Eigenvalues --- 0.00702 0.01019 0.01214 0.01451 0.01538 Eigenvalues --- 0.01817 0.01897 0.01920 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02166 0.02168 0.02172 Eigenvalues --- 0.02184 0.02197 0.02205 0.02214 0.02222 Eigenvalues --- 0.02244 0.02251 0.02258 0.02267 0.02436 Eigenvalues --- 0.02478 0.02512 0.02794 0.03522 0.04059 Eigenvalues --- 0.04901 0.05100 0.05412 0.05614 0.05644 Eigenvalues --- 0.05680 0.05925 0.06293 0.06709 0.06819 Eigenvalues --- 0.07881 0.08510 0.08658 0.09165 0.12689 Eigenvalues --- 0.14130 0.15074 0.15593 0.15962 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16015 Eigenvalues --- 0.16065 0.16103 0.16233 0.16327 0.17250 Eigenvalues --- 0.17762 0.19767 0.20562 0.21707 0.22082 Eigenvalues --- 0.22522 0.22737 0.23151 0.23934 0.24156 Eigenvalues --- 0.24437 0.24651 0.24958 0.25004 0.25109 Eigenvalues --- 0.25315 0.25731 0.25867 0.26493 0.27404 Eigenvalues --- 0.28004 0.28713 0.30523 0.31885 0.32078 Eigenvalues --- 0.32987 0.33693 0.34255 0.34448 0.34453 Eigenvalues --- 0.34595 0.34667 0.34909 0.35242 0.35341 Eigenvalues --- 0.35359 0.35389 0.35467 0.35548 0.35575 Eigenvalues --- 0.35661 0.35910 0.35959 0.36145 0.36233 Eigenvalues --- 0.37234 0.40856 0.41613 0.42330 0.42659 Eigenvalues --- 0.43185 0.44439 0.44885 0.45441 0.46057 Eigenvalues --- 0.46524 0.46572 0.47199 0.47423 0.47696 Eigenvalues --- 0.48682 0.49120 0.49678 0.49713 0.52147 Eigenvalues --- 0.53001 0.53729 0.55310 0.56446 0.61429 Eigenvalues --- 0.63372 0.67182 1.26124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.39091813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30502170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 -0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 -0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 -0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08191 A40 2.04595 0.00000 0.00000 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0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000475 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.880568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631695 2.627290 2 9 0 -3.562800 -1.020789 1.750593 3 9 0 -6.953380 -0.906721 -1.482000 4 8 0 -0.769937 0.276642 -1.202662 5 7 0 -2.140095 1.986270 0.764595 6 7 0 1.556662 -1.067908 0.257503 7 7 0 -1.856132 2.696926 -0.348570 8 7 0 -3.727580 3.486298 0.631649 9 7 0 8.614634 0.925734 -1.746724 10 6 0 -1.498096 -0.215780 -0.101170 11 6 0 -0.872860 -1.581967 0.305567 12 6 0 -1.383113 0.793854 1.069000 13 6 0 -2.971804 -0.418688 -0.466372 14 6 0 -0.802215 -2.535819 -0.888251 15 6 0 0.489648 -1.405102 0.914495 16 6 0 -3.934389 -0.804862 0.467168 17 6 0 -3.417729 -0.207000 -1.772070 18 6 0 2.656354 -0.963627 1.077727 19 6 0 -5.274436 -0.975569 0.157848 20 6 0 -4.752181 -0.367048 -2.134483 21 6 0 -3.262333 2.458928 1.325580 22 6 0 2.412399 -1.232694 2.402216 23 6 0 -5.660142 -0.748950 -1.156812 24 6 0 3.943573 -0.572026 0.491255 25 6 0 -2.836963 3.584900 -0.382945 26 6 0 5.139968 -0.644441 1.221744 27 6 0 3.983762 -0.110193 -0.833627 28 6 0 6.343018 -0.258763 0.652403 29 6 0 5.181400 0.276642 -1.414872 30 6 0 6.368672 0.205285 -0.671800 31 6 0 7.606495 0.602175 -1.264199 32 1 0 -1.530524 -2.008505 1.069792 33 1 0 -0.332797 1.064110 1.200446 34 1 0 -1.767348 0.383384 2.001381 35 1 0 -0.134133 -2.134906 -1.651939 36 1 0 -1.794083 -2.674792 -1.326375 37 1 0 -0.424092 -3.510696 -0.569704 38 1 0 -0.986160 1.226153 -1.277082 39 1 0 -2.686437 0.085469 -2.517369 40 1 0 -5.988631 -1.272224 0.917238 41 1 0 -5.088488 -0.200764 -3.152140 42 1 0 -3.688645 2.036095 2.224206 43 1 0 3.095736 -1.208290 3.239750 44 1 0 -2.901141 4.328366 -1.165366 45 1 0 5.137417 -1.015947 2.241443 46 1 0 3.058480 -0.057165 -1.397215 47 1 0 7.264479 -0.319130 1.222472 48 1 0 5.205218 0.635648 -2.438837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455190 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545128 4.266747 6.301852 0.000000 5 N 4.998348 3.469681 6.048495 2.944531 0.000000 6 N 2.562163 5.332957 8.687500 3.058261 4.821945 7 N 5.869340 4.597892 6.344515 2.786946 1.350853 8 N 7.094779 4.646829 5.845675 4.734368 2.188120 9 N 9.345096 12.818349 15.677723 9.422712 11.094848 10 C 3.815615 2.887919 5.669587 1.409247 2.451680 11 C 2.840207 3.104641 6.373701 2.395783 3.814302 12 C 3.593684 2.916940 6.358256 2.409138 1.444832 13 C 4.998603 2.372074 4.137948 2.423598 2.826807 14 C 3.952763 4.108485 6.390878 2.830165 4.997110 15 C 1.749107 4.155610 7.835192 2.982813 4.294114 16 C 5.235373 1.353471 3.594987 3.737879 3.331422 17 C 6.233552 3.618349 3.615878 2.751170 3.588516 18 C 2.536675 6.255710 9.944970 4.298595 5.639669 19 C 6.555258 2.338499 2.347913 4.869243 4.354850 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884361 3.518430 5.730089 4.167303 1.340719 22 C 1.712463 6.014360 10.144516 5.039892 5.811087 23 C 7.506467 3.595239 1.342797 4.996803 4.854273 24 C 3.975643 7.624497 11.079230 5.080037 6.605347 25 C 7.016368 5.127494 6.190918 3.986114 2.087604 26 C 4.702530 8.726941 12.394679 6.453923 7.754285 27 C 4.966933 8.028573 10.985259 4.783669 6.667166 28 C 6.076923 9.995596 13.482200 7.370350 8.775874 29 C 6.285606 9.389598 12.192528 5.955120 7.827975 30 C 6.759390 10.295892 13.392910 7.158677 8.811030 31 C 8.183900 11.682301 14.639473 8.382982 10.051256 32 H 2.797329 2.359920 6.093680 3.311259 4.052523 33 H 3.240770 3.883605 7.410250 2.566345 2.075253 34 H 3.294187 2.293086 6.379125 3.357398 2.058598 35 H 4.400989 4.957242 6.931050 2.534100 5.181468 36 H 4.822330 3.915587 5.456064 3.126523 5.120291 37 H 3.893464 4.629785 7.088340 3.855408 5.911146 38 H 5.144774 4.566688 6.340256 0.976658 2.465317 39 H 6.427308 4.495255 4.501470 2.331946 3.831817 40 H 6.973465 2.577276 2.611642 5.841894 5.045028 41 H 8.347554 5.199707 2.601070 4.762169 5.368141 42 H 5.781566 3.095914 5.749315 4.833007 2.128604 43 H 2.449301 6.825603 11.107231 6.073177 6.614040 44 H 7.957872 6.128137 6.627747 4.578197 3.128794 45 H 4.435003 8.714054 12.651613 6.959129 8.009779 46 H 4.893671 7.394500 10.048197 3.847864 5.989510 47 H 6.780416 10.862836 14.484714 8.413564 9.693839 48 H 7.109542 9.857650 12.293329 6.112241 8.126486 6 7 8 9 10 6 N 0.000000 7 N 5.117467 0.000000 8 N 6.985985 2.255273 0.000000 9 N 7.603059 10.711157 12.827446 0.000000 10 C 3.191600 2.945039 4.383264 10.309131 0.000000 11 C 2.483776 4.438879 5.826067 10.025617 1.556541 12 C 3.573089 2.419697 3.596812 10.387523 1.549800 13 C 4.631683 3.311443 4.126229 11.734237 1.531784 14 C 3.005298 5.365037 6.865403 10.069576 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152964 4.299289 12.859792 2.570127 17 C 5.441038 3.591340 4.417502 12.085590 2.544990 18 C 1.375851 5.983019 7.794577 6.859176 4.382754 19 C 6.832448 5.042666 4.746105 14.147388 3.860714 20 C 6.783384 4.578703 4.852791 13.434782 3.840093 21 C 6.066471 2.199277 1.324192 12.363335 3.507450 22 C 2.315002 6.420989 7.943748 7.767897 4.753212 23 C 7.360997 5.195942 4.987055 14.384776 4.326809 24 C 2.449058 6.710286 8.679648 5.391720 5.485402 25 C 6.431387 1.323521 1.353633 11.835122 4.039447 26 C 3.734859 7.910502 9.800236 4.832240 6.782163 27 C 2.828180 6.497659 8.634036 4.832376 5.531583 28 C 4.870305 8.772919 10.744433 3.509854 7.877359 29 C 4.212290 7.518087 9.688141 3.509777 6.825244 30 C 5.063603 8.600009 10.695716 2.592075 7.898667 31 C 6.457960 9.734869 11.847939 1.163556 9.214948 32 H 3.327950 4.925328 5.933960 10.930084 2.141511 33 H 3.000782 2.717737 4.208929 9.421330 2.165697 34 H 4.024475 3.298884 3.917493 11.051153 2.202775 35 H 2.764641 5.292510 7.051636 9.269165 2.819277 36 H 4.039584 5.460340 6.747689 11.021881 2.763237 37 H 3.251902 6.374497 7.830339 10.137349 3.497067 38 H 3.752814 1.944778 4.033224 9.616967 1.929771 39 H 5.199431 3.494682 4.750362 11.358439 2.709413 40 H 7.576835 5.868047 5.276121 15.006100 4.724208 41 H 7.519017 5.167662 5.455599 13.820989 4.711640 42 H 6.404373 3.227070 2.154261 12.975818 3.908557 43 H 3.358906 7.255877 8.683259 7.738036 5.766291 44 H 7.142572 2.102568 2.149731 12.022020 4.873429 45 H 4.093962 8.330866 10.072230 5.636189 7.082241 46 H 2.452581 5.730453 7.919788 5.653237 4.739966 47 H 5.837038 9.733977 11.647133 3.491236 8.862585 48 H 4.846062 7.647271 9.866558 3.491029 7.150107 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060612 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162746 3.070360 1.395420 3.826733 4.486925 17 C 3.561385 3.634976 1.395890 3.611848 4.890877 18 C 3.665233 4.405237 5.861516 4.277682 2.217242 19 C 4.445605 4.370749 2.449873 4.850717 5.829380 20 C 4.741203 4.791724 2.440288 4.675349 6.152284 21 C 4.804043 2.523840 3.402377 5.991721 5.401581 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074498 5.062357 2.795164 5.183095 6.522328 24 C 4.924682 5.529286 6.983051 5.318085 3.578093 25 C 5.570301 3.465799 4.006727 6.469833 6.135944 26 C 6.154059 6.681512 8.288640 6.583231 4.722127 27 C 5.201025 5.765470 6.972084 5.365839 4.116012 28 C 7.344390 7.808627 9.383131 7.655910 5.970320 29 C 6.562653 7.037753 8.237590 6.632565 5.501523 30 C 7.522586 7.966616 9.363549 7.679982 6.298619 31 C 8.895736 9.289436 10.657350 8.983026 7.708786 32 H 1.094758 2.806234 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188376 2.618241 34 H 2.745632 1.088787 2.860741 4.219384 3.077992 35 H 2.164092 4.188210 3.521840 1.091002 2.740128 36 H 2.169367 4.235355 2.686380 1.093191 3.442243 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881044 2.131243 3.616001 4.907852 40 H 5.161510 5.050001 3.426973 5.635190 6.479642 41 H 5.624498 5.704129 3.426542 5.380502 7.007392 42 H 4.969928 2.862366 3.712011 6.238691 5.569139 43 H 4.949628 5.364776 7.153590 5.830673 3.498177 44 H 6.419470 4.448547 4.798761 7.183267 6.978247 45 H 6.339671 6.867847 8.570207 6.883621 4.849123 46 H 4.547519 5.151136 6.112406 4.616031 3.709426 47 H 8.285636 8.720271 10.375143 8.627886 6.868225 48 H 7.027988 7.465659 8.477378 6.967911 6.135642 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751912 0.000000 19 C 1.385837 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096950 2.428545 0.000000 21 C 3.441055 4.089835 6.841504 4.148244 4.709334 22 C 6.648998 7.243418 1.373384 8.011912 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881439 7.710036 1.467730 9.232859 9.085849 25 C 4.604025 4.079885 7.280055 5.199193 4.727985 26 C 9.107089 9.076808 2.508178 10.473840 10.449680 27 C 8.054301 7.461375 2.478636 9.351263 8.836001 28 C 10.293572 10.057481 3.777462 11.650048 11.440362 29 C 9.370664 8.620123 3.758613 10.647346 9.980391 30 C 10.414928 9.856684 4.267142 11.732207 11.231224 31 C 11.754548 11.065542 5.695634 13.054879 12.427134 32 H 2.755082 3.857867 4.315296 3.989420 4.831235 33 H 4.123375 4.468599 3.614111 5.446751 5.718472 34 H 2.908919 4.160678 4.715583 4.188679 5.155362 35 H 4.549899 3.809627 4.075511 5.571544 4.968354 36 H 3.360706 2.987452 5.339867 4.147666 3.837847 37 H 4.551793 4.617570 4.323279 5.521053 5.573456 38 H 3.982397 2.865565 4.858824 5.029504 4.178078 39 H 3.355225 1.084341 6.524625 3.870443 2.149109 40 H 2.154275 3.869964 8.651980 1.083860 3.414844 41 H 3.846591 2.167041 8.857557 3.404544 1.084609 42 H 3.349420 4.590761 7.111383 3.981795 5.089634 43 H 7.567868 8.279260 2.219743 8.922558 9.548815 44 H 5.484779 4.604834 7.995149 5.959459 5.139305 45 H 9.246095 9.484366 2.740921 10.618365 10.833926 46 H 7.275658 6.488779 2.666218 8.526381 7.851498 47 H 11.234815 11.094567 4.655227 12.601139 12.476841 48 H 9.698059 8.689640 4.628241 10.916132 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711925 8.835531 0.000000 24 C 7.861797 2.536286 9.745705 0.000000 25 C 2.089931 7.649976 5.229863 8.001245 0.000000 26 C 8.957697 3.029717 11.059422 1.403645 9.170266 27 C 7.985515 3.768271 9.670437 1.403644 7.770400 28 C 10.005087 4.411366 12.148637 2.425168 10.005885 29 C 9.141612 4.951325 10.893001 2.426062 8.735193 30 C 10.090822 5.212432 12.076347 2.799646 9.810655 31 C 11.326337 6.617248 13.335694 4.228164 10.896746 32 H 4.798181 4.233660 4.857776 5.688929 5.924813 33 H 3.247054 3.775666 6.101185 4.633274 3.890034 34 H 2.645670 4.499185 5.139087 5.983971 4.132650 35 H 6.305122 4.871856 5.718636 4.864521 6.452272 36 H 5.961854 5.803148 4.322503 6.375430 6.415716 37 H 6.876345 4.697583 5.948794 5.370095 7.496953 38 H 3.670769 5.579728 5.075589 5.537394 3.128680 39 H 4.553374 7.206802 3.374950 7.310345 4.101761 40 H 4.639067 8.531356 2.164118 9.965963 5.934235 41 H 5.518947 9.390370 2.146771 9.746296 5.202793 42 H 1.080768 6.923829 4.803599 8.249616 3.149825 43 H 7.585352 1.081207 9.808473 2.945824 8.443667 44 H 3.135294 8.478605 5.778520 8.579530 1.081222 45 H 9.136157 2.738348 11.322840 2.164599 9.573189 46 H 7.327825 4.029264 8.749327 2.148207 7.003544 47 H 10.887699 5.076324 13.148823 3.409846 10.947965 48 H 9.444289 5.892906 11.027998 3.411110 8.809169 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810229 6.134651 8.076414 7.513014 8.386376 33 H 5.733302 4.914175 6.827652 6.153565 7.010889 34 H 7.026754 6.430876 8.246825 7.743855 8.565772 35 H 6.188350 4.661132 7.126246 5.841802 6.980232 36 H 7.661351 6.340620 8.715800 7.574706 8.680662 37 H 6.510259 5.573352 7.606733 6.817608 7.743422 38 H 6.875514 5.165521 7.723000 6.241743 7.449973 39 H 8.704386 6.882211 9.575855 7.947006 9.242050 40 H 11.150450 10.191392 12.376057 11.515525 12.546355 41 H 11.133239 9.364263 12.048121 10.426726 11.729598 42 H 9.280873 8.533623 10.410149 9.747629 10.624892 43 H 2.927312 4.311242 4.259202 5.312299 5.292497 44 H 9.751232 8.198339 10.478574 9.044678 10.157404 45 H 1.085270 3.406958 2.133507 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325876 3.300391 0.000000 34 H 9.928788 2.577805 1.778433 0.000000 35 H 8.219445 3.061651 4.290602 4.728206 0.000000 36 H 9.955564 2.501003 4.743371 4.519637 1.775642 37 H 9.049219 2.483690 4.906181 4.855788 1.774291 38 H 8.615291 4.033257 2.567350 3.474023 3.487576 39 H 10.381805 4.311448 4.507716 4.620885 3.491889 40 H 13.896024 4.521073 6.125939 4.662149 6.451360 41 H 12.859690 5.809625 6.569742 6.158732 5.526042 42 H 11.908202 4.727467 3.640681 2.544108 6.712400 43 H 6.626484 5.172170 4.591012 5.264653 5.934584 44 H 11.149201 6.857875 4.780045 5.184270 7.047480 45 H 4.583033 6.842469 5.944203 7.049222 6.648288 46 H 4.597484 5.563525 4.416544 5.918882 3.817678 47 H 2.673820 8.957085 7.722203 9.092531 8.142403 48 H 2.673393 8.041906 6.640600 8.270179 6.066617 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984036 4.822244 0.000000 39 H 3.135889 4.673757 2.393828 0.000000 40 H 4.959358 6.179470 6.006800 4.954225 0.000000 41 H 4.506366 6.275445 4.730859 2.500942 4.303269 42 H 6.195841 7.016418 4.496493 5.224165 4.235927 43 H 6.849121 5.674698 6.556688 8.261462 9.376773 44 H 7.091948 8.242662 3.647377 4.458272 6.725804 45 H 7.970369 6.712429 7.409806 9.223454 11.207504 46 H 5.514015 4.973928 4.245050 5.854841 9.417180 47 H 9.700686 8.515404 8.758351 10.638178 13.290841 48 H 7.822200 7.237055 6.327048 7.911200 11.840839 41 42 43 44 45 41 H 0.000000 42 H 5.989006 0.000000 43 H 10.433258 7.588490 0.000000 44 H 5.407844 4.166997 9.274812 0.000000 45 H 11.589840 9.338877 2.280805 10.236525 0.000000 46 H 8.335074 7.938522 4.777857 7.402954 4.298962 47 H 13.105229 11.248176 4.715764 11.429821 2.459318 48 H 10.352235 10.139330 6.332170 8.998386 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865686 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822884110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280340673 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000003 0.000002 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 3.11D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3019 2448. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 963. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3357 2801. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001314 -0.000001758 -0.000001402 2 9 0.000000901 -0.000001246 0.000001143 3 9 -0.000000558 0.000000891 0.000002802 4 8 -0.000000536 0.000000718 0.000000713 5 7 0.000000458 -0.000000617 0.000002379 6 7 0.000000123 -0.000000150 -0.000001458 7 7 -0.000000210 0.000000261 0.000002768 8 7 0.000000210 -0.000000600 0.000004268 9 7 -0.000000877 0.000001252 -0.000003495 10 6 0.000000003 0.000000095 0.000000538 11 6 0.000000179 -0.000000255 -0.000000691 12 6 0.000000505 -0.000000752 0.000001264 13 6 -0.000000195 0.000000257 0.000001180 14 6 -0.000000368 0.000000552 -0.000001350 15 6 0.000000444 -0.000000615 -0.000001098 16 6 0.000000137 -0.000000376 0.000001275 17 6 -0.000000856 0.000001136 0.000001509 18 6 0.000000551 -0.000000725 -0.000001887 19 6 0.000000207 -0.000000200 0.000001985 20 6 -0.000000964 0.000001349 0.000002094 21 6 0.000000466 -0.000000811 0.000003157 22 6 0.000001165 -0.000001556 -0.000001969 23 6 -0.000000740 0.000000649 0.000002171 24 6 0.000000287 -0.000000287 -0.000002209 25 6 -0.000000166 0.000000163 0.000003738 26 6 0.000000584 -0.000000721 -0.000002850 27 6 -0.000000367 0.000000592 -0.000002063 28 6 0.000000300 -0.000000368 -0.000003088 29 6 -0.000000750 0.000000970 -0.000002292 30 6 -0.000000339 0.000000544 -0.000002944 31 6 -0.000000499 0.000000974 -0.000003234 32 1 0.000000584 -0.000000766 -0.000000568 33 1 0.000000587 -0.000000849 0.000000902 34 1 0.000000960 -0.000001362 0.000001103 35 1 -0.000000769 0.000001074 -0.000001312 36 1 -0.000000576 0.000000854 -0.000000880 37 1 -0.000000220 0.000000362 -0.000002108 38 1 -0.000000671 0.000000847 0.000001292 39 1 -0.000001193 0.000001639 0.000001385 40 1 0.000000452 -0.000000722 0.000002045 41 1 -0.000001510 0.000002022 0.000002319 42 1 0.000001086 -0.000001548 0.000003143 43 1 0.000001570 -0.000002156 -0.000002256 44 1 -0.000000625 0.000000737 0.000004313 45 1 0.000001118 -0.000001406 -0.000003125 46 1 -0.000000656 0.000000944 -0.000001471 47 1 0.000000620 -0.000000714 -0.000003666 48 1 -0.000001164 0.000001680 -0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004313 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= -7.82D-11 DEPred=-3.88D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00103 0.00221 0.00359 0.00377 0.00653 Eigenvalues --- 0.00700 0.01029 0.01257 0.01444 0.01539 Eigenvalues --- 0.01813 0.01896 0.01924 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02168 0.02175 Eigenvalues --- 0.02185 0.02197 0.02205 0.02217 0.02223 Eigenvalues --- 0.02244 0.02251 0.02258 0.02267 0.02438 Eigenvalues --- 0.02482 0.02512 0.02793 0.03518 0.04074 Eigenvalues --- 0.04904 0.05167 0.05429 0.05618 0.05647 Eigenvalues --- 0.05679 0.05921 0.06298 0.06716 0.06809 Eigenvalues --- 0.07883 0.08541 0.08673 0.09181 0.12727 Eigenvalues --- 0.14524 0.15112 0.15702 0.15964 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16062 0.16106 0.16278 0.16338 0.17259 Eigenvalues --- 0.17795 0.19828 0.20579 0.21922 0.22089 Eigenvalues --- 0.22584 0.22757 0.23220 0.23982 0.24202 Eigenvalues --- 0.24523 0.24673 0.24953 0.25002 0.25116 Eigenvalues --- 0.25314 0.25751 0.25887 0.26501 0.27440 Eigenvalues --- 0.27989 0.28745 0.30562 0.31922 0.32212 Eigenvalues --- 0.33035 0.33712 0.34259 0.34452 0.34460 Eigenvalues --- 0.34614 0.34674 0.34900 0.35292 0.35342 Eigenvalues --- 0.35361 0.35408 0.35472 0.35551 0.35588 Eigenvalues --- 0.35678 0.35921 0.35966 0.36178 0.36263 Eigenvalues --- 0.37230 0.41080 0.41627 0.42353 0.42721 Eigenvalues --- 0.43198 0.44549 0.44942 0.45553 0.46148 Eigenvalues --- 0.46544 0.46826 0.47322 0.47428 0.47769 Eigenvalues --- 0.49078 0.49235 0.49692 0.50180 0.52157 Eigenvalues --- 0.53001 0.53816 0.55531 0.56508 0.61414 Eigenvalues --- 0.63412 0.67362 1.26286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.90336611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49895 0.50105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 -0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 -0.00000 -0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 0.00000 -0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 -0.00000 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0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.314908D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631676 2.627290 2 9 0 -3.562806 -1.020807 1.750583 3 9 0 -6.953371 -0.906723 -1.482024 4 8 0 -0.769935 0.276665 -1.202647 5 7 0 -2.140113 1.986268 0.764619 6 7 0 1.556666 -1.067904 0.257501 7 7 0 -1.856150 2.696936 -0.348539 8 7 0 -3.727610 3.486284 0.631678 9 7 0 8.614647 0.925685 -1.746745 10 6 0 -1.498097 -0.215770 -0.101163 11 6 0 -0.872856 -1.581958 0.305564 12 6 0 -1.383125 0.793854 1.069017 13 6 0 -2.971803 -0.418682 -0.466373 14 6 0 -0.802208 -2.535801 -0.888261 15 6 0 0.489651 -1.405092 0.914494 16 6 0 -3.934390 -0.804870 0.467158 17 6 0 -3.417722 -0.206983 -1.772071 18 6 0 2.656358 -0.963619 1.077726 19 6 0 -5.274434 -0.975580 0.157831 20 6 0 -4.752172 -0.367034 -2.134493 21 6 0 -3.262358 2.458912 1.325602 22 6 0 2.412400 -1.232678 2.402216 23 6 0 -5.660135 -0.748950 -1.156830 24 6 0 3.943578 -0.572026 0.491252 25 6 0 -2.836988 3.584901 -0.382912 26 6 0 5.139966 -0.644387 1.221759 27 6 0 3.983778 -0.110257 -0.833652 28 6 0 6.343017 -0.258722 0.652413 29 6 0 5.181418 0.276566 -1.414902 30 6 0 6.368682 0.205261 -0.671812 31 6 0 7.606507 0.602138 -1.264216 32 1 0 -1.530518 -2.008504 1.069785 33 1 0 -0.332810 1.064114 1.200469 34 1 0 -1.767361 0.383373 2.001393 35 1 0 -0.134127 -2.134880 -1.651947 36 1 0 -1.794075 -2.674775 -1.326386 37 1 0 -0.424080 -3.510679 -0.569722 38 1 0 -0.986165 1.226175 -1.277061 39 1 0 -2.686428 0.085496 -2.517364 40 1 0 -5.988631 -1.272246 0.917214 41 1 0 -5.088475 -0.200741 -3.152149 42 1 0 -3.688671 2.036068 2.224222 43 1 0 3.095736 -1.208274 3.239751 44 1 0 -2.901169 4.328374 -1.165326 45 1 0 5.137408 -1.015840 2.241477 46 1 0 3.058502 -0.057269 -1.397254 47 1 0 7.264472 -0.319047 1.222497 48 1 0 5.205243 0.635522 -2.438885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545116 4.266747 6.301852 0.000000 5 N 4.998335 3.469680 6.048492 2.944531 0.000000 6 N 2.562163 5.332964 8.687500 3.058263 4.821961 7 N 5.869326 4.597891 6.344510 2.786947 1.350853 8 N 7.094767 4.646824 5.845663 4.734368 2.188120 9 N 9.345098 12.818365 15.677722 9.422720 11.094892 10 C 3.815608 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373701 2.395782 3.814302 12 C 3.593671 2.916940 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952769 4.108480 6.390873 2.830167 4.997110 15 C 1.749108 4.155614 7.835193 2.982809 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233549 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255718 9.944971 4.298591 5.639681 19 C 6.555261 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556943 21 C 5.884349 3.518425 5.730082 4.167303 1.340719 22 C 1.712463 6.014367 10.144518 5.039882 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624508 11.079230 5.080037 6.605368 25 C 7.016355 5.127490 6.190908 3.986114 2.087604 26 C 4.702530 8.726945 12.394678 6.453914 7.754280 27 C 4.966935 8.028593 10.985262 4.783686 6.667228 28 C 6.076924 9.995603 13.482198 7.370344 8.775879 29 C 6.285609 9.389618 12.192529 5.955136 7.828039 30 C 6.759392 10.295906 13.392910 7.158682 8.811067 31 C 8.183901 11.682316 14.639472 8.382989 10.051297 32 H 2.797331 2.359920 6.093684 3.311259 4.052522 33 H 3.240753 3.883606 7.410249 2.566344 2.075253 34 H 3.294178 2.293087 6.379125 3.357397 2.058598 35 H 4.400995 4.957238 6.931041 2.534102 5.181469 36 H 4.822335 3.915579 5.456058 3.126528 5.120289 37 H 3.893475 4.629781 7.088337 3.855409 5.911146 38 H 5.144762 4.566687 6.340254 0.976658 2.465318 39 H 6.427303 4.495255 4.501469 2.331947 3.831815 40 H 6.973470 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368139 42 H 5.781556 3.095910 5.749309 4.833006 2.128604 43 H 2.449300 6.825609 11.107234 6.073167 6.614037 44 H 7.957858 6.128133 6.627736 4.578198 3.128794 45 H 4.435003 8.714053 12.651613 6.959114 8.009748 46 H 4.893673 7.394525 10.048202 3.847897 5.989602 47 H 6.780416 10.862839 14.484711 8.413554 9.693830 48 H 7.109545 9.857674 12.293331 6.112267 8.126574 6 7 8 9 10 6 N 0.000000 7 N 5.117482 0.000000 8 N 6.986001 2.255273 0.000000 9 N 7.603058 10.711204 12.827504 0.000000 10 C 3.191606 2.945039 4.383262 10.309143 0.000000 11 C 2.483776 4.438879 5.826065 10.025615 1.556541 12 C 3.573104 2.419698 3.596811 10.387556 1.549800 13 C 4.631686 3.311441 4.126223 11.734244 1.531784 14 C 3.005292 5.365038 6.865399 10.069560 2.546827 15 C 1.297635 4.891285 6.464583 8.861731 2.529266 16 C 5.501349 4.152961 4.299282 12.859802 2.570127 17 C 5.441038 3.591336 4.417494 12.085590 2.544990 18 C 1.375851 5.983028 7.794590 6.859177 4.382756 19 C 6.832451 5.042663 4.746096 14.147395 3.860714 20 C 6.783384 4.578699 4.852781 13.434780 3.840093 21 C 6.066486 2.199278 1.324191 12.363387 3.507449 22 C 2.315002 6.420984 7.943748 7.767900 4.753209 23 C 7.360998 5.195938 4.987045 14.384777 4.326809 24 C 2.449058 6.710306 8.679673 5.391720 5.485408 25 C 6.431402 1.323521 1.353633 11.835177 4.039445 26 C 3.734862 7.910494 9.800231 4.832241 6.782161 27 C 2.828175 6.497725 8.634107 4.832376 5.531602 28 C 4.870307 8.772922 10.744441 3.509855 7.877359 29 C 4.212286 7.518157 9.688217 3.509777 6.825263 30 C 5.063602 8.600047 10.695761 2.592075 7.898678 31 C 6.457959 9.734912 11.847992 1.163556 9.214959 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000802 2.717737 4.208930 9.421370 2.165697 34 H 4.024490 3.298884 3.917492 11.051187 2.202775 35 H 2.764636 5.292512 7.051634 9.269147 2.819277 36 H 4.039579 5.460341 6.747682 11.021865 2.763237 37 H 3.251892 6.374498 7.830335 10.137322 3.497067 38 H 3.752821 1.944779 4.033224 9.616989 1.929771 39 H 5.199429 3.494679 4.750356 11.358436 2.709414 40 H 7.576839 5.868044 5.276111 15.006109 4.724208 41 H 7.519015 5.167658 5.455589 13.820982 4.711640 42 H 6.404388 3.227070 2.154261 12.975868 3.908555 43 H 3.358906 7.255871 8.683258 7.738042 5.766287 44 H 7.142586 2.102568 2.149731 12.022077 4.873427 45 H 4.093969 8.330831 10.072195 5.636189 7.082231 46 H 2.452572 5.730554 7.919889 5.653237 4.739996 47 H 5.837041 9.733964 11.647123 3.491236 8.862581 48 H 4.846057 7.647369 9.866664 3.491030 7.150133 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892496 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826729 4.486927 17 C 3.561386 3.634975 1.395890 3.611846 4.890876 18 C 3.665233 4.405248 5.861518 4.277679 2.217242 19 C 4.445605 4.370749 2.449873 4.850712 5.829382 20 C 4.741203 4.791723 2.440288 4.675346 6.152283 21 C 4.804042 2.523840 3.402373 5.991718 5.401584 22 C 3.912909 4.504472 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183091 6.522329 24 C 4.924681 5.529304 6.983055 5.318078 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135946 26 C 6.154062 6.681510 8.288638 6.583240 4.722130 27 C 5.201021 5.765519 6.972096 5.365809 4.116010 28 C 7.344392 7.808633 9.383131 7.655913 5.970322 29 C 6.562648 7.037802 8.237601 6.632536 5.501521 30 C 7.522585 7.966645 9.363555 7.679969 6.298619 31 C 8.895734 9.289467 10.657357 8.983011 7.708786 32 H 1.094758 2.806232 2.639057 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618245 34 H 2.745633 1.088787 2.860742 4.219384 3.077997 35 H 2.164092 4.188212 3.521835 1.091002 2.740129 36 H 2.169367 4.235354 2.686377 1.093191 3.442243 37 H 2.165061 4.704703 4.007744 1.093085 2.733366 38 H 3.225391 2.418379 2.702874 3.786485 3.728875 39 H 3.746782 3.881044 2.131243 3.616001 4.907849 40 H 5.161511 5.050001 3.426973 5.635185 6.479645 41 H 5.624498 5.704128 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712007 6.238686 5.569142 43 H 4.949628 5.364774 7.153589 5.830676 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339679 6.867824 8.570201 6.883646 4.849129 46 H 4.547510 5.151209 6.112424 4.615980 3.709421 47 H 8.285639 8.720265 10.375140 8.627897 6.868228 48 H 7.027980 7.465724 8.477395 6.967868 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620873 6.751911 0.000000 19 C 1.385836 2.786152 7.983972 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089830 6.841517 4.148237 4.709327 22 C 6.649001 7.243415 1.373384 8.011915 8.524210 23 C 2.370371 2.387607 8.614139 1.388690 1.387834 24 C 7.881445 7.710035 1.467730 9.232864 9.085848 25 C 4.604020 4.079878 7.280065 5.199186 4.727976 26 C 9.107091 9.076804 2.508179 10.473841 10.449676 27 C 8.054314 7.461380 2.478636 9.351273 8.836003 28 C 10.293575 10.057477 3.777463 11.650050 11.440358 29 C 9.370678 8.620128 3.758614 10.647356 9.980393 30 C 10.414937 9.856684 4.267143 11.732213 11.231222 31 C 11.754558 11.065542 5.695635 13.054886 12.427132 32 H 2.755085 3.857871 4.315297 3.989423 4.831239 33 H 4.123375 4.468598 3.614124 5.446751 5.718471 34 H 2.908920 4.160679 4.715596 4.188679 5.155362 35 H 4.549893 3.809622 4.075509 5.571537 4.968347 36 H 3.360698 2.987452 5.339865 4.147657 3.837844 37 H 4.551790 4.617569 4.323274 5.521050 5.573454 38 H 3.982396 2.865563 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524621 3.870443 2.149109 40 H 2.154275 3.869964 8.651986 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590757 7.111397 3.981789 5.089629 43 H 7.567871 8.279256 2.219744 8.922562 9.548813 44 H 5.484773 4.604826 7.995159 5.959451 5.139295 45 H 9.246093 9.484360 2.740922 10.618364 10.833922 46 H 7.275677 6.488789 2.666217 8.526395 7.851503 47 H 11.234815 11.094560 4.655227 12.601139 12.476835 48 H 9.698077 8.689648 4.628241 10.916144 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861821 2.536287 9.745706 0.000000 25 C 2.089931 7.649973 5.229854 8.001268 0.000000 26 C 8.957694 3.029716 11.059421 1.403645 9.170259 27 C 7.985580 3.768275 9.670442 1.403645 7.770471 28 C 10.005096 4.411366 12.148636 2.425168 10.005890 29 C 9.141681 4.951329 10.893005 2.426062 8.735269 30 C 10.090863 5.212435 12.076349 2.799646 9.810698 31 C 11.326384 6.617251 13.335695 4.228164 10.896796 32 H 4.798178 4.233661 4.857780 5.688929 5.924811 33 H 3.247055 3.775663 6.101185 4.633297 3.890035 34 H 2.645670 4.499187 5.139087 5.983991 4.132650 35 H 6.305120 4.871858 5.718629 4.864514 6.452271 36 H 5.961848 5.803150 4.322497 6.375424 6.415712 37 H 6.876342 4.697587 5.948791 5.370082 7.496951 38 H 3.670769 5.579720 5.075586 5.537402 3.128681 39 H 4.553370 7.206796 3.374950 7.310342 4.101755 40 H 4.639061 8.531362 2.164118 9.965969 5.934228 41 H 5.518940 9.390367 2.146771 9.746292 5.202783 42 H 1.080768 6.923832 4.803593 8.249640 3.149825 43 H 7.585353 1.081207 9.808475 2.945827 8.443662 44 H 3.135294 8.478600 5.778511 8.579553 1.081222 45 H 9.136126 2.738343 11.322838 2.164599 9.573152 46 H 7.327917 4.029269 8.749335 2.148206 7.003649 47 H 10.887691 5.076323 13.148821 3.409846 10.947952 48 H 9.444383 5.892911 11.028004 3.411110 8.809277 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810233 6.134646 8.076416 7.513009 8.386375 33 H 5.733298 4.914238 6.827659 6.153626 7.010924 34 H 7.026755 6.430922 8.246834 7.743901 8.565801 35 H 6.188360 4.661099 7.126250 5.841770 6.980218 36 H 7.661360 6.340594 8.715803 7.574678 8.680649 37 H 6.510271 5.573306 7.606736 6.817562 7.743400 38 H 6.875505 5.165558 7.722998 6.241781 7.449990 39 H 8.704379 6.882213 9.575848 7.947008 9.242047 40 H 11.150454 10.191403 12.376062 11.515537 12.546363 41 H 11.133233 9.364261 12.048114 10.426723 11.729593 42 H 9.280872 8.533685 10.410159 9.747694 10.624933 43 H 2.927309 4.311250 4.259202 5.312308 5.292502 44 H 9.751224 8.198411 10.478578 9.044757 10.157448 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325914 3.300389 0.000000 34 H 9.928820 2.577802 1.778433 0.000000 35 H 8.219429 3.061651 4.290608 4.728207 0.000000 36 H 9.955549 2.501003 4.743373 4.519635 1.775642 37 H 9.049194 2.483690 4.906183 4.855788 1.774290 38 H 8.615311 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311451 4.507716 4.620886 3.491885 40 H 13.896033 4.521076 6.125939 4.662150 6.451353 41 H 12.859684 5.809629 6.569740 6.158732 5.526035 42 H 11.908249 4.727463 3.640681 2.544107 6.712397 43 H 6.626489 5.172171 4.591007 5.264654 5.934587 44 H 11.149254 6.857873 4.780046 5.184270 7.047479 45 H 4.583032 6.842477 5.944173 7.049204 6.648314 46 H 4.597485 5.563516 4.416635 5.918946 3.817619 47 H 2.673820 8.957089 7.722196 9.092529 8.142416 48 H 2.673393 8.041898 6.640679 8.270239 6.066570 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984039 4.822245 0.000000 39 H 3.135893 4.673757 2.393825 0.000000 40 H 4.959348 6.179465 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730855 2.500942 4.303269 42 H 6.195833 7.016414 4.496493 5.224161 4.235921 43 H 6.849122 5.674703 6.556679 8.261455 9.376780 44 H 7.091946 8.242661 3.647378 4.458265 6.725797 45 H 7.970393 6.712467 7.409783 9.223445 11.207505 46 H 5.513970 4.973854 4.245115 5.854849 9.417195 47 H 9.700697 8.515420 8.758339 10.638169 13.290844 48 H 7.822159 7.236990 6.327103 7.911205 11.840853 41 42 43 44 45 41 H 0.000000 42 H 5.989001 0.000000 43 H 10.433255 7.588493 0.000000 44 H 5.407833 4.166997 9.274806 0.000000 45 H 11.589835 9.338849 2.280791 10.236486 0.000000 46 H 8.335075 7.938607 4.777867 7.403062 4.298962 47 H 13.105221 11.248171 4.715760 11.429806 2.459317 48 H 10.352232 10.139418 6.332180 8.998501 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819148460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0276604912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2701 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001284 -0.000001763 -0.000001428 2 9 0.000000854 -0.000001229 0.000001013 3 9 -0.000000722 0.000000871 0.000002755 4 8 -0.000000553 0.000000770 0.000000570 5 7 0.000000424 -0.000000670 0.000002465 6 7 0.000000215 -0.000000140 -0.000001407 7 7 -0.000000213 0.000000214 0.000002693 8 7 0.000000359 -0.000000477 0.000004052 9 7 -0.000000839 0.000001289 -0.000003495 10 6 -0.000000037 0.000000024 0.000000609 11 6 0.000000185 -0.000000240 -0.000000613 12 6 0.000000536 -0.000000764 0.000001207 13 6 -0.000000221 0.000000248 0.000001192 14 6 -0.000000386 0.000000554 -0.000001273 15 6 0.000000441 -0.000000626 -0.000001119 16 6 0.000000255 -0.000000398 0.000001437 17 6 -0.000000849 0.000001124 0.000001512 18 6 0.000000541 -0.000000704 -0.000001881 19 6 0.000000117 -0.000000191 0.000001919 20 6 -0.000001028 0.000001339 0.000002064 21 6 0.000000568 -0.000000857 0.000003171 22 6 0.000001191 -0.000001566 -0.000002027 23 6 -0.000000506 0.000000683 0.000002237 24 6 0.000000214 -0.000000294 -0.000002260 25 6 -0.000000367 0.000000247 0.000003872 26 6 0.000000601 -0.000000756 -0.000002896 27 6 -0.000000385 0.000000605 -0.000001940 28 6 0.000000327 -0.000000374 -0.000003180 29 6 -0.000000716 0.000001013 -0.000002272 30 6 -0.000000335 0.000000518 -0.000002876 31 6 -0.000000575 0.000000949 -0.000003240 32 1 0.000000559 -0.000000749 -0.000000576 33 1 0.000000580 -0.000000814 0.000000904 34 1 0.000000950 -0.000001383 0.000001136 35 1 -0.000000745 0.000001095 -0.000001342 36 1 -0.000000591 0.000000847 -0.000000899 37 1 -0.000000212 0.000000356 -0.000002118 38 1 -0.000000629 0.000000838 0.000001318 39 1 -0.000001188 0.000001628 0.000001381 40 1 0.000000468 -0.000000716 0.000002065 41 1 -0.000001498 0.000002017 0.000002339 42 1 0.000001049 -0.000001573 0.000003184 43 1 0.000001588 -0.000002137 -0.000002268 44 1 -0.000000605 0.000000698 0.000004336 45 1 0.000001107 -0.000001450 -0.000003113 46 1 -0.000000647 0.000000973 -0.000001478 47 1 0.000000606 -0.000000732 -0.000003680 48 1 -0.000001170 0.000001703 -0.000002051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004336 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000020 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= 2.32D-11 DEPred=-3.31D-11 R=-7.00D-01 Trust test=-7.00D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00257 0.00338 0.00364 0.00630 Eigenvalues --- 0.00701 0.01022 0.01213 0.01448 0.01539 Eigenvalues --- 0.01815 0.01897 0.01920 0.02046 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02172 Eigenvalues --- 0.02184 0.02197 0.02206 0.02215 0.02222 Eigenvalues --- 0.02244 0.02252 0.02258 0.02267 0.02436 Eigenvalues --- 0.02478 0.02511 0.02794 0.03529 0.04063 Eigenvalues --- 0.04907 0.05126 0.05418 0.05610 0.05645 Eigenvalues --- 0.05680 0.05922 0.06293 0.06708 0.06834 Eigenvalues --- 0.07884 0.08505 0.08670 0.09168 0.12651 Eigenvalues --- 0.13811 0.15075 0.15610 0.15962 0.15995 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16014 Eigenvalues --- 0.16062 0.16108 0.16231 0.16330 0.17261 Eigenvalues --- 0.17745 0.19880 0.20556 0.21718 0.22082 Eigenvalues --- 0.22513 0.22745 0.23086 0.23915 0.24170 Eigenvalues --- 0.24446 0.24659 0.24954 0.25005 0.25120 Eigenvalues --- 0.25300 0.25755 0.25845 0.26454 0.27397 Eigenvalues --- 0.28024 0.28727 0.30561 0.31820 0.32056 Eigenvalues --- 0.32999 0.33666 0.34262 0.34437 0.34452 Eigenvalues --- 0.34559 0.34665 0.34907 0.35203 0.35341 Eigenvalues --- 0.35360 0.35384 0.35461 0.35551 0.35557 Eigenvalues --- 0.35673 0.35911 0.35955 0.36120 0.36243 Eigenvalues --- 0.37135 0.40657 0.41603 0.42306 0.42510 Eigenvalues --- 0.43199 0.44409 0.44962 0.45482 0.46046 Eigenvalues --- 0.46519 0.46583 0.47168 0.47425 0.47679 Eigenvalues --- 0.48702 0.49105 0.49708 0.49809 0.52150 Eigenvalues --- 0.53031 0.53785 0.55314 0.56475 0.61285 Eigenvalues --- 0.63372 0.67156 1.26117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.86274815D-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: 0.74477 0.25523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 -0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 -0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 -0.00000 0.00000 0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 -0.00000 0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 -0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 -0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 -0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 -0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 -0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 -0.00000 0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 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A55 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 -0.00000 0.00000 -0.00000 2.21514 A57 1.92150 0.00000 -0.00000 0.00000 -0.00000 1.92150 A58 2.10880 -0.00000 0.00000 -0.00000 0.00000 2.10880 A59 2.25282 -0.00000 -0.00000 0.00000 -0.00000 2.25282 A60 2.06870 0.00000 -0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 -0.00000 0.00000 0.00000 2.08497 A62 2.12951 0.00000 0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 -0.00000 -0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 -0.00000 0.00000 0.00000 2.00342 A67 2.12247 -0.00000 -0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 -0.00000 0.00000 -0.00000 2.10808 A70 2.09976 0.00000 -0.00000 0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 -0.00000 0.00000 2.07528 A72 2.10866 0.00000 -0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 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-0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 -0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 -0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 -0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.091664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631680 2.627291 2 9 0 -3.562805 -1.020802 1.750586 3 9 0 -6.953372 -0.906723 -1.482019 4 8 0 -0.769935 0.276661 -1.202650 5 7 0 -2.140110 1.986268 0.764613 6 7 0 1.556665 -1.067904 0.257502 7 7 0 -1.856147 2.696934 -0.348546 8 7 0 -3.727605 3.486286 0.631670 9 7 0 8.614644 0.925695 -1.746740 10 6 0 -1.498096 -0.215772 -0.101165 11 6 0 -0.872857 -1.581959 0.305565 12 6 0 -1.383122 0.793855 1.069013 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802209 -2.535805 -0.888258 15 6 0 0.489650 -1.405094 0.914495 16 6 0 -3.934390 -0.804868 0.467160 17 6 0 -3.417723 -0.206987 -1.772071 18 6 0 2.656358 -0.963620 1.077726 19 6 0 -5.274434 -0.975578 0.157835 20 6 0 -4.752174 -0.367037 -2.134491 21 6 0 -3.262354 2.458915 1.325596 22 6 0 2.412401 -1.232681 2.402216 23 6 0 -5.660137 -0.748950 -1.156826 24 6 0 3.943578 -0.572026 0.491253 25 6 0 -2.836985 3.584901 -0.382920 26 6 0 5.139967 -0.644402 1.221754 27 6 0 3.983775 -0.110240 -0.833646 28 6 0 6.343018 -0.258734 0.652410 29 6 0 5.181414 0.276585 -1.414895 30 6 0 6.368680 0.205265 -0.671810 31 6 0 7.606505 0.602145 -1.264212 32 1 0 -1.530519 -2.008504 1.069787 33 1 0 -0.332808 1.064114 1.200464 34 1 0 -1.767359 0.383376 2.001391 35 1 0 -0.134128 -2.134885 -1.651944 36 1 0 -1.794076 -2.674779 -1.326383 37 1 0 -0.424082 -3.510682 -0.569717 38 1 0 -0.986164 1.226170 -1.277066 39 1 0 -2.686430 0.085490 -2.517365 40 1 0 -5.988631 -1.272241 0.917220 41 1 0 -5.088477 -0.200747 -3.152147 42 1 0 -3.688667 2.036073 2.224218 43 1 0 3.095737 -1.208277 3.239751 44 1 0 -2.901165 4.328371 -1.165336 45 1 0 5.137411 -1.015868 2.241468 46 1 0 3.058497 -0.057241 -1.397244 47 1 0 7.264474 -0.319071 1.222490 48 1 0 5.205237 0.635554 -2.438873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545119 4.266747 6.301852 0.000000 5 N 4.998338 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332963 8.687500 3.058262 4.821958 7 N 5.869329 4.597890 6.344511 2.786947 1.350853 8 N 7.094770 4.646824 5.845663 4.734368 2.188120 9 N 9.345098 12.818362 15.677723 9.422718 11.094884 10 C 3.815610 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373701 2.395782 3.814302 12 C 3.593674 2.916940 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108481 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255717 9.944971 4.298592 5.639679 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556943 21 C 5.884353 3.518425 5.730082 4.167302 1.340719 22 C 1.712463 6.014366 10.144518 5.039884 5.811086 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624506 11.079230 5.080037 6.605365 25 C 7.016358 5.127490 6.190909 3.986114 2.087605 26 C 4.702530 8.726945 12.394679 6.453916 7.754284 27 C 4.966935 8.028588 10.985261 4.783682 6.667214 28 C 6.076923 9.995602 13.482199 7.370346 8.775881 29 C 6.285608 9.389613 12.192529 5.955132 7.828025 30 C 6.759392 10.295903 13.392910 7.158681 8.811060 31 C 8.183901 11.682313 14.639472 8.382987 10.051290 32 H 2.797331 2.359920 6.093683 3.311259 4.052522 33 H 3.240757 3.883605 7.410249 2.566344 2.075253 34 H 3.294180 2.293087 6.379125 3.357397 2.058598 35 H 4.400993 4.957239 6.931043 2.534101 5.181469 36 H 4.822334 3.915581 5.456059 3.126527 5.120290 37 H 3.893472 4.629782 7.088337 3.855409 5.911146 38 H 5.144765 4.566687 6.340254 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831815 40 H 6.973470 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368139 42 H 5.781559 3.095909 5.749308 4.833006 2.128604 43 H 2.449300 6.825609 11.107234 6.073169 6.614039 44 H 7.957861 6.128133 6.627736 4.578197 3.128794 45 H 4.435003 8.714054 12.651613 6.959118 8.009758 46 H 4.893672 7.394519 10.048200 3.847889 5.989580 47 H 6.780416 10.862840 14.484712 8.413557 9.693835 48 H 7.109544 9.857669 12.293331 6.112261 8.126554 6 7 8 9 10 6 N 0.000000 7 N 5.117479 0.000000 8 N 6.985998 2.255273 0.000000 9 N 7.603058 10.711196 12.827494 0.000000 10 C 3.191605 2.945039 4.383262 10.309141 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573101 2.419698 3.596811 10.387550 1.549800 13 C 4.631685 3.311441 4.126223 11.734243 1.531784 14 C 3.005293 5.365038 6.865399 10.069563 2.546827 15 C 1.297635 4.891285 6.464583 8.861731 2.529266 16 C 5.501348 4.152961 4.299281 12.859800 2.570127 17 C 5.441038 3.591337 4.417495 12.085590 2.544990 18 C 1.375851 5.983027 7.794589 6.859177 4.382756 19 C 6.832450 5.042663 4.746095 14.147394 3.860714 20 C 6.783384 4.578700 4.852781 13.434781 3.840093 21 C 6.066483 2.199277 1.324191 12.363377 3.507449 22 C 2.315002 6.420987 7.943749 7.767899 4.753210 23 C 7.360998 5.195938 4.987045 14.384777 4.326809 24 C 2.449058 6.710303 8.679669 5.391720 5.485407 25 C 6.431399 1.323521 1.353633 11.835168 4.039445 26 C 3.734861 7.910498 9.800236 4.832241 6.782162 27 C 2.828176 6.497710 8.634091 4.832376 5.531598 28 C 4.870306 8.772924 10.744443 3.509855 7.877360 29 C 4.212287 7.518142 9.688201 3.509777 6.825259 30 C 5.063602 8.600040 10.695753 2.592075 7.898676 31 C 6.457959 9.734905 11.847983 1.163556 9.214957 32 H 3.327949 4.925328 5.933957 10.930082 2.141511 33 H 3.000798 2.717738 4.208930 9.421363 2.165697 34 H 4.024487 3.298884 3.917493 11.051180 2.202775 35 H 2.764637 5.292512 7.051634 9.269150 2.819278 36 H 4.039580 5.460341 6.747683 11.021868 2.763237 37 H 3.251894 6.374498 7.830335 10.137327 3.497068 38 H 3.752820 1.944779 4.033224 9.616985 1.929771 39 H 5.199429 3.494680 4.750356 11.358437 2.709413 40 H 7.576839 5.868044 5.276111 15.006108 4.724208 41 H 7.519015 5.167658 5.455589 13.820983 4.711640 42 H 6.404385 3.227069 2.154261 12.975859 3.908555 43 H 3.358906 7.255874 8.683260 7.738041 5.766288 44 H 7.142584 2.102568 2.149731 12.022067 4.873427 45 H 4.093967 8.330842 10.072207 5.636189 7.082234 46 H 2.452574 5.730530 7.919865 5.653237 4.739989 47 H 5.837040 9.733970 11.647130 3.491236 8.862583 48 H 4.846058 7.647346 9.866640 3.491029 7.150127 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561386 3.634975 1.395890 3.611846 4.890876 18 C 3.665233 4.405246 5.861518 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850713 5.829382 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991718 5.401583 22 C 3.912909 4.504473 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529301 6.983054 5.318079 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135946 26 C 6.154061 6.681512 8.288639 6.583237 4.722129 27 C 5.201022 5.765508 6.972093 5.365816 4.116011 28 C 7.344391 7.808633 9.383131 7.655911 5.970322 29 C 6.562649 7.037791 8.237599 6.632543 5.501522 30 C 7.522585 7.966639 9.363554 7.679972 6.298619 31 C 8.895734 9.289461 10.657356 8.983014 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618245 34 H 2.745633 1.088787 2.860741 4.219384 3.077996 35 H 2.164092 4.188212 3.521836 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050001 3.426973 5.635186 6.479644 41 H 5.624498 5.704128 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712007 6.238687 5.569141 43 H 4.949628 5.364775 7.153590 5.830675 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339677 6.867831 8.570203 6.883639 4.849127 46 H 4.547512 5.151191 6.112420 4.615993 3.709422 47 H 8.285638 8.720269 10.375141 8.627894 6.868227 48 H 7.027982 7.465709 8.477391 6.967878 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089830 6.841515 4.148237 4.709328 22 C 6.649001 7.243416 1.373384 8.011915 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604020 4.079878 7.280064 5.199186 4.727977 26 C 9.107091 9.076805 2.508178 10.473841 10.449677 27 C 8.054311 7.461379 2.478636 9.351271 8.836002 28 C 10.293575 10.057478 3.777463 11.650050 11.440359 29 C 9.370675 8.620126 3.758614 10.647354 9.980392 30 C 10.414935 9.856684 4.267143 11.732212 11.231222 31 C 11.754556 11.065542 5.695635 13.054885 12.427133 32 H 2.755085 3.857870 4.315296 3.989422 4.831239 33 H 4.123375 4.468598 3.614122 5.446751 5.718472 34 H 2.908919 4.160678 4.715593 4.188679 5.155362 35 H 4.549895 3.809623 4.075509 5.571539 4.968348 36 H 3.360700 2.987451 5.339866 4.147659 3.837844 37 H 4.551791 4.617569 4.323274 5.521050 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349414 4.590757 7.111395 3.981788 5.089629 43 H 7.567871 8.279257 2.219743 8.922562 9.548814 44 H 5.484773 4.604827 7.995158 5.959451 5.139295 45 H 9.246094 9.484362 2.740922 10.618365 10.833923 46 H 7.275672 6.488786 2.666217 8.526391 7.851502 47 H 11.234816 11.094562 4.655227 12.601140 12.476836 48 H 9.698073 8.689646 4.628241 10.916141 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861818 2.536286 9.745706 0.000000 25 C 2.089930 7.649975 5.229855 8.001265 0.000000 26 C 8.957698 3.029716 11.059422 1.403645 9.170264 27 C 7.985566 3.768274 9.670440 1.403645 7.770455 28 C 10.005097 4.411366 12.148636 2.425168 10.005893 29 C 9.141666 4.951328 10.893004 2.426062 8.735253 30 C 10.090856 5.212434 12.076349 2.799646 9.810691 31 C 11.326376 6.617250 13.335695 4.228164 10.896788 32 H 4.798178 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775665 6.101185 4.633293 3.890035 34 H 2.645670 4.499188 5.139087 5.983987 4.132650 35 H 6.305120 4.871858 5.718630 4.864515 6.452272 36 H 5.961848 5.803149 4.322498 6.375425 6.415712 37 H 6.876342 4.697586 5.948792 5.370085 7.496951 38 H 3.670769 5.579723 5.075586 5.537401 3.128680 39 H 4.553371 7.206797 3.374950 7.310342 4.101756 40 H 4.639060 8.531361 2.164118 9.965968 5.934228 41 H 5.518941 9.390368 2.146771 9.746293 5.202784 42 H 1.080768 6.923833 4.803593 8.249636 3.149825 43 H 7.585354 1.081207 9.808475 2.945826 8.443665 44 H 3.135293 8.478603 5.778511 8.579550 1.081222 45 H 9.136137 2.738344 11.322839 2.164599 9.573164 46 H 7.327895 4.029267 8.749333 2.148206 7.003624 47 H 10.887697 5.076323 13.148822 3.409846 10.947959 48 H 9.444362 5.892909 11.028003 3.411110 8.809252 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733301 4.914224 6.827660 6.153612 7.010918 34 H 7.026757 6.430911 8.246834 7.743891 8.565795 35 H 6.188356 4.661107 7.126248 5.841777 6.980220 36 H 7.661357 6.340600 8.715801 7.574684 8.680651 37 H 6.510267 5.573317 7.606734 6.817573 7.743404 38 H 6.875509 5.165550 7.723000 6.241773 7.449988 39 H 8.704381 6.882212 9.575849 7.947007 9.242047 40 H 11.150454 10.191401 12.376061 11.515534 12.546361 41 H 11.133234 9.364261 12.048116 10.426723 11.729594 42 H 9.280875 8.533671 10.410159 9.747680 10.624926 43 H 2.927310 4.311248 4.259202 5.312305 5.292501 44 H 9.751229 8.198395 10.478581 9.044740 10.157440 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325907 3.300390 0.000000 34 H 9.928814 2.577803 1.778433 0.000000 35 H 8.219432 3.061651 4.290607 4.728207 0.000000 36 H 9.955552 2.501003 4.743373 4.519635 1.775642 37 H 9.049199 2.483690 4.906183 4.855788 1.774291 38 H 8.615308 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311450 4.507716 4.620886 3.491886 40 H 13.896032 4.521075 6.125939 4.662149 6.451354 41 H 12.859685 5.809628 6.569741 6.158732 5.526036 42 H 11.908240 4.727463 3.640682 2.544107 6.712397 43 H 6.626488 5.172170 4.591009 5.264655 5.934585 44 H 11.149245 6.857873 4.780046 5.184270 7.047479 45 H 4.583033 6.842474 5.944183 7.049210 6.648307 46 H 4.597485 5.563518 4.416613 5.918931 3.817634 47 H 2.673820 8.957087 7.722201 9.092531 8.142411 48 H 2.673393 8.041900 6.640661 8.270225 6.066581 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135892 4.673757 2.393825 0.000000 40 H 4.959350 6.179466 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730856 2.500942 4.303269 42 H 6.195834 7.016414 4.496493 5.224161 4.235920 43 H 6.849122 5.674701 6.556682 8.261457 9.376779 44 H 7.091945 8.242661 3.647377 4.458266 6.725797 45 H 7.970386 6.712456 7.409790 9.223447 11.207506 46 H 5.513981 4.973873 4.245100 5.854846 9.417191 47 H 9.700693 8.515415 8.758344 10.638171 13.290844 48 H 7.822169 7.237006 6.327091 7.911203 11.840850 41 42 43 44 45 41 H 0.000000 42 H 5.989001 0.000000 43 H 10.433256 7.588494 0.000000 44 H 5.407834 4.166997 9.274809 0.000000 45 H 11.589836 9.338859 2.280795 10.236499 0.000000 46 H 8.335074 7.938587 4.777864 7.403036 4.298962 47 H 13.105223 11.248176 4.715761 11.429814 2.459317 48 H 10.352232 10.139398 6.332177 8.998475 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819989132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277445553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1518 836. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001274 -0.000001767 -0.000001403 2 9 0.000000847 -0.000001229 0.000000977 3 9 -0.000000715 0.000000869 0.000002754 4 8 -0.000000559 0.000000762 0.000000574 5 7 0.000000479 -0.000000636 0.000002354 6 7 0.000000265 -0.000000158 -0.000001365 7 7 -0.000000215 0.000000231 0.000002704 8 7 0.000000369 -0.000000440 0.000003982 9 7 -0.000000874 0.000001267 -0.000003478 10 6 -0.000000030 0.000000036 0.000000590 11 6 0.000000192 -0.000000223 -0.000000592 12 6 0.000000510 -0.000000749 0.000001214 13 6 -0.000000205 0.000000252 0.000001210 14 6 -0.000000384 0.000000563 -0.000001269 15 6 0.000000411 -0.000000632 -0.000001166 16 6 0.000000282 -0.000000411 0.000001523 17 6 -0.000000868 0.000001126 0.000001479 18 6 0.000000609 -0.000000678 -0.000001874 19 6 0.000000094 -0.000000199 0.000001896 20 6 -0.000001036 0.000001343 0.000002059 21 6 0.000000525 -0.000000888 0.000003243 22 6 0.000001228 -0.000001551 -0.000002105 23 6 -0.000000494 0.000000690 0.000002234 24 6 0.000000159 -0.000000295 -0.000002256 25 6 -0.000000346 0.000000192 0.000003918 26 6 0.000000486 -0.000000749 -0.000002923 27 6 -0.000000395 0.000000550 -0.000001829 28 6 0.000000323 -0.000000422 -0.000002972 29 6 -0.000000918 0.000000990 -0.000002394 30 6 -0.000000439 0.000000481 -0.000002821 31 6 -0.000000255 0.000001059 -0.000003396 32 1 0.000000544 -0.000000748 -0.000000579 33 1 0.000000573 -0.000000817 0.000000899 34 1 0.000000951 -0.000001388 0.000001150 35 1 -0.000000743 0.000001097 -0.000001346 36 1 -0.000000601 0.000000845 -0.000000905 37 1 -0.000000210 0.000000358 -0.000002116 38 1 -0.000000632 0.000000840 0.000001326 39 1 -0.000001190 0.000001637 0.000001370 40 1 0.000000469 -0.000000720 0.000002061 41 1 -0.000001494 0.000002020 0.000002351 42 1 0.000001030 -0.000001596 0.000003221 43 1 0.000001567 -0.000002136 -0.000002267 44 1 -0.000000598 0.000000691 0.000004340 45 1 0.000001121 -0.000001411 -0.000003116 46 1 -0.000000617 0.000000955 -0.000001494 47 1 0.000000639 -0.000000697 -0.000003677 48 1 -0.000001131 0.000001690 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004340 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000044 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -4.73D-11 DEPred=-3.09D-12 R= 1.53D+01 Trust test= 1.53D+01 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00094 0.00235 0.00357 0.00389 0.00649 Eigenvalues --- 0.00697 0.01025 0.01250 0.01446 0.01540 Eigenvalues --- 0.01815 0.01899 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02169 0.02175 Eigenvalues --- 0.02185 0.02197 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02431 Eigenvalues --- 0.02478 0.02511 0.02794 0.03525 0.04065 Eigenvalues --- 0.04900 0.05110 0.05432 0.05619 0.05645 Eigenvalues --- 0.05679 0.05926 0.06300 0.06713 0.06831 Eigenvalues --- 0.07870 0.08536 0.08676 0.09182 0.12720 Eigenvalues --- 0.14396 0.15097 0.15641 0.15964 0.15996 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16015 Eigenvalues --- 0.16069 0.16107 0.16277 0.16331 0.17256 Eigenvalues --- 0.17816 0.19835 0.20604 0.21805 0.22086 Eigenvalues --- 0.22542 0.22748 0.23167 0.23962 0.24184 Eigenvalues --- 0.24504 0.24670 0.24958 0.25007 0.25123 Eigenvalues --- 0.25305 0.25821 0.25891 0.26483 0.27450 Eigenvalues --- 0.28006 0.28708 0.30573 0.31913 0.32190 Eigenvalues --- 0.33058 0.33698 0.34272 0.34452 0.34457 Eigenvalues --- 0.34606 0.34668 0.34903 0.35247 0.35343 Eigenvalues --- 0.35361 0.35422 0.35475 0.35553 0.35577 Eigenvalues --- 0.35684 0.35919 0.35969 0.36138 0.36260 Eigenvalues --- 0.37201 0.41135 0.41636 0.42328 0.42586 Eigenvalues --- 0.43210 0.44581 0.44956 0.45481 0.46144 Eigenvalues --- 0.46546 0.46913 0.47355 0.47458 0.47749 Eigenvalues --- 0.49065 0.49296 0.49721 0.50173 0.52158 Eigenvalues --- 0.53158 0.53841 0.55523 0.56564 0.61546 Eigenvalues --- 0.63371 0.67434 1.26213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-2.64255178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36508 0.63492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 -0.00000 0.00000 0.00000 2.53359 R10 2.45217 0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 -0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 -0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 -0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 -0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 -0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 -0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 0.00000 -0.00000 2.63054 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 -0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 -0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 -0.00000 0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 -0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 -0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 -0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 -0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 0.00000 -0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 -0.00000 0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 0.00000 -0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 0.00000 1.88352 A21 1.91739 0.00000 -0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 -0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 -0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 -0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 0.00000 2.10629 A29 2.03463 0.00000 -0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 0.00000 1.92349 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 0.00000 -0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 -0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 -0.00000 0.00000 0.00000 1.89365 A36 1.98368 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.310031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631679 2.627290 2 9 0 -3.562805 -1.020805 1.750584 3 9 0 -6.953372 -0.906722 -1.482020 4 8 0 -0.769935 0.276662 -1.202649 5 7 0 -2.140110 1.986268 0.764616 6 7 0 1.556666 -1.067905 0.257501 7 7 0 -1.856148 2.696935 -0.348543 8 7 0 -3.727606 3.486285 0.631674 9 7 0 8.614645 0.925692 -1.746741 10 6 0 -1.498096 -0.215771 -0.101164 11 6 0 -0.872857 -1.581959 0.305564 12 6 0 -1.383123 0.793854 1.069015 13 6 0 -2.971803 -0.418682 -0.466373 14 6 0 -0.802209 -2.535803 -0.888261 15 6 0 0.489651 -1.405094 0.914493 16 6 0 -3.934390 -0.804869 0.467159 17 6 0 -3.417724 -0.206984 -1.772071 18 6 0 2.656358 -0.963620 1.077726 19 6 0 -5.274434 -0.975579 0.157834 20 6 0 -4.752174 -0.367035 -2.134491 21 6 0 -3.262354 2.458914 1.325599 22 6 0 2.412400 -1.232680 2.402216 23 6 0 -5.660137 -0.748949 -1.156827 24 6 0 3.943578 -0.572026 0.491252 25 6 0 -2.836985 3.584901 -0.382916 26 6 0 5.139965 -0.644392 1.221757 27 6 0 3.983776 -0.110251 -0.833650 28 6 0 6.343017 -0.258725 0.652413 29 6 0 5.181416 0.276574 -1.414899 30 6 0 6.368681 0.205264 -0.671810 31 6 0 7.606506 0.602143 -1.264213 32 1 0 -1.530519 -2.008505 1.069786 33 1 0 -0.332808 1.064113 1.200467 34 1 0 -1.767360 0.383374 2.001391 35 1 0 -0.134127 -2.134883 -1.651946 36 1 0 -1.794076 -2.674777 -1.326385 37 1 0 -0.424082 -3.510681 -0.569720 38 1 0 -0.986164 1.226172 -1.277064 39 1 0 -2.686430 0.085494 -2.517365 40 1 0 -5.988631 -1.272243 0.917218 41 1 0 -5.088477 -0.200743 -3.152147 42 1 0 -3.688667 2.036071 2.224220 43 1 0 3.095736 -1.208277 3.239750 44 1 0 -2.901165 4.328373 -1.165331 45 1 0 5.137408 -1.015849 2.241475 46 1 0 3.058500 -0.057260 -1.397251 47 1 0 7.264472 -0.319054 1.222496 48 1 0 5.205241 0.635534 -2.438880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545118 4.266747 6.301852 0.000000 5 N 4.998336 3.469680 6.048492 2.944531 0.000000 6 N 2.562163 5.332963 8.687500 3.058263 4.821959 7 N 5.869327 4.597891 6.344511 2.786947 1.350853 8 N 7.094768 4.646826 5.845664 4.734368 2.188120 9 N 9.345098 12.818363 15.677723 9.422719 11.094886 10 C 3.815609 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373702 2.395782 3.814302 12 C 3.593673 2.916940 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108481 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235373 1.353471 3.594987 3.737879 3.331421 17 C 6.233549 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255716 9.944971 4.298592 5.639679 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556943 21 C 5.884351 3.518427 5.730082 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039883 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624506 11.079230 5.080037 6.605365 25 C 7.016356 5.127492 6.190909 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453915 7.754279 27 C 4.966935 8.028590 10.985262 4.783684 6.667221 28 C 6.076923 9.995601 13.482198 7.370345 8.775877 29 C 6.285608 9.389615 12.192530 5.955135 7.828032 30 C 6.759392 10.295904 13.392910 7.158682 8.811062 31 C 8.183901 11.682314 14.639473 8.382988 10.051292 32 H 2.797331 2.359920 6.093683 3.311259 4.052522 33 H 3.240755 3.883606 7.410249 2.566344 2.075253 34 H 3.294179 2.293087 6.379125 3.357397 2.058598 35 H 4.400994 4.957238 6.931043 2.534101 5.181469 36 H 4.822334 3.915580 5.456059 3.126527 5.120290 37 H 3.893474 4.629781 7.088338 3.855409 5.911146 38 H 5.144763 4.566688 6.340254 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831815 40 H 6.973469 2.577277 2.611642 5.841895 5.045027 41 H 8.347553 5.199707 2.601070 4.762170 5.368139 42 H 5.781557 3.095911 5.749308 4.833006 2.128604 43 H 2.449300 6.825608 11.107233 6.073168 6.614037 44 H 7.957859 6.128135 6.627737 4.578197 3.128794 45 H 4.435002 8.714052 12.651613 6.959115 8.009750 46 H 4.893673 7.394522 10.048202 3.847894 5.989592 47 H 6.780416 10.862838 14.484711 8.413555 9.693829 48 H 7.109544 9.857672 12.293332 6.112265 8.126564 6 7 8 9 10 6 N 0.000000 7 N 5.117480 0.000000 8 N 6.985999 2.255273 0.000000 9 N 7.603058 10.711198 12.827496 0.000000 10 C 3.191605 2.945039 4.383262 10.309142 0.000000 11 C 2.483776 4.438879 5.826066 10.025616 1.556542 12 C 3.573102 2.419698 3.596811 10.387552 1.549800 13 C 4.631686 3.311441 4.126223 11.734244 1.531784 14 C 3.005293 5.365038 6.865399 10.069562 2.546827 15 C 1.297635 4.891285 6.464583 8.861731 2.529266 16 C 5.501348 4.152962 4.299283 12.859801 2.570127 17 C 5.441038 3.591337 4.417495 12.085591 2.544990 18 C 1.375851 5.983026 7.794588 6.859177 4.382756 19 C 6.832451 5.042663 4.746097 14.147394 3.860714 20 C 6.783384 4.578699 4.852781 13.434781 3.840093 21 C 6.066484 2.199277 1.324191 12.363380 3.507449 22 C 2.315002 6.420985 7.943748 7.767899 4.753209 23 C 7.360998 5.195938 4.987046 14.384777 4.326809 24 C 2.449058 6.710303 8.679669 5.391720 5.485407 25 C 6.431400 1.323521 1.353633 11.835170 4.039445 26 C 3.734861 7.910493 9.800230 4.832241 6.782161 27 C 2.828176 6.497718 8.634099 4.832376 5.531600 28 C 4.870306 8.772920 10.744439 3.509855 7.877359 29 C 4.212286 7.518149 9.688208 3.509778 6.825261 30 C 5.063602 8.600042 10.695755 2.592075 7.898676 31 C 6.457959 9.734907 11.847985 1.163556 9.214958 32 H 3.327949 4.925328 5.933957 10.930082 2.141511 33 H 3.000799 2.717738 4.208930 9.421365 2.165697 34 H 4.024488 3.298884 3.917493 11.051183 2.202775 35 H 2.764636 5.292511 7.051634 9.269149 2.819278 36 H 4.039580 5.460341 6.747683 11.021867 2.763237 37 H 3.251894 6.374498 7.830336 10.137325 3.497068 38 H 3.752821 1.944779 4.033224 9.616987 1.929771 39 H 5.199430 3.494679 4.750355 11.358437 2.709414 40 H 7.576839 5.868044 5.276113 15.006108 4.724208 41 H 7.519016 5.167658 5.455589 13.820984 4.711640 42 H 6.404386 3.227069 2.154261 12.975861 3.908556 43 H 3.358906 7.255872 8.683258 7.738042 5.766288 44 H 7.142584 2.102568 2.149731 12.022070 4.873427 45 H 4.093969 8.330833 10.072197 5.636189 7.082232 46 H 2.452573 5.730544 7.919879 5.653237 4.739993 47 H 5.837041 9.733964 11.647122 3.491236 8.862581 48 H 4.846057 7.647358 9.866652 3.491030 7.150130 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892496 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826729 4.486927 17 C 3.561386 3.634975 1.395890 3.611847 4.890876 18 C 3.665233 4.405246 5.861518 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850713 5.829382 20 C 4.741203 4.791723 2.440288 4.675347 6.152284 21 C 4.804042 2.523840 3.402373 5.991718 5.401583 22 C 3.912909 4.504471 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529302 6.983054 5.318079 3.578093 25 C 5.570301 3.465799 4.006722 6.469831 6.135946 26 C 6.154062 6.681509 8.288638 6.583240 4.722129 27 C 5.201021 5.765514 6.972095 5.365812 4.116010 28 C 7.344391 7.808631 9.383130 7.655913 5.970322 29 C 6.562648 7.037796 8.237600 6.632539 5.501521 30 C 7.522585 7.966641 9.363554 7.679971 6.298619 31 C 8.895734 9.289463 10.657356 8.983013 7.708787 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745633 1.088787 2.860741 4.219384 3.077996 35 H 2.164092 4.188212 3.521836 1.091002 2.740129 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225391 2.418379 2.702874 3.786485 3.728876 39 H 3.746782 3.881044 2.131243 3.616002 4.907850 40 H 5.161511 5.050001 3.426973 5.635186 6.479644 41 H 5.624498 5.704128 3.426542 5.380501 7.007392 42 H 4.969927 2.862366 3.712008 6.238687 5.569142 43 H 4.949628 5.364774 7.153589 5.830675 3.498176 44 H 6.419469 4.448547 4.798757 7.183265 6.978248 45 H 6.339678 6.867825 8.570202 6.883644 4.849128 46 H 4.547511 5.151201 6.112423 4.615985 3.709421 47 H 8.285639 8.720265 10.375140 8.627897 6.868228 48 H 7.027981 7.465717 8.477393 6.967872 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089830 6.841515 4.148238 4.709327 22 C 6.649001 7.243415 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614139 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604021 4.079878 7.280064 5.199187 4.727976 26 C 9.107090 9.076804 2.508178 10.473840 10.449677 27 C 8.054313 7.461380 2.478636 9.351272 8.836003 28 C 10.293575 10.057477 3.777463 11.650049 11.440359 29 C 9.370676 8.620128 3.758614 10.647355 9.980393 30 C 10.414935 9.856684 4.267143 11.732213 11.231222 31 C 11.754557 11.065543 5.695635 13.054885 12.427133 32 H 2.755085 3.857871 4.315297 3.989422 4.831239 33 H 4.123375 4.468598 3.614122 5.446751 5.718471 34 H 2.908919 4.160678 4.715594 4.188679 5.155361 35 H 4.549894 3.809623 4.075509 5.571539 4.968349 36 H 3.360700 2.987452 5.339866 4.147659 3.837845 37 H 4.551791 4.617570 4.323275 5.521050 5.573455 38 H 3.982396 2.865563 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590757 7.111395 3.981789 5.089629 43 H 7.567871 8.279257 2.219743 8.922561 9.548814 44 H 5.484774 4.604827 7.995158 5.959452 5.139295 45 H 9.246093 9.484361 2.740922 10.618364 10.833922 46 H 7.275675 6.488789 2.666217 8.526393 7.851503 47 H 11.234814 11.094561 4.655227 12.601139 12.476836 48 H 9.698075 8.689648 4.628241 10.916143 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861818 2.536286 9.745706 0.000000 25 C 2.089930 7.649973 5.229855 8.001265 0.000000 26 C 8.957693 3.029716 11.059421 1.403645 9.170258 27 C 7.985573 3.768275 9.670441 1.403644 7.770463 28 C 10.005093 4.411366 12.148636 2.425168 10.005888 29 C 9.141673 4.951329 10.893005 2.426062 8.735260 30 C 10.090858 5.212434 12.076349 2.799646 9.810692 31 C 11.326378 6.617251 13.335696 4.228164 10.896790 32 H 4.798179 4.233661 4.857780 5.688928 5.924811 33 H 3.247055 3.775663 6.101185 4.633294 3.890035 34 H 2.645670 4.499187 5.139086 5.983988 4.132650 35 H 6.305121 4.871858 5.718630 4.864515 6.452272 36 H 5.961849 5.803150 4.322498 6.375424 6.415713 37 H 6.876342 4.697587 5.948792 5.370084 7.496952 38 H 3.670769 5.579722 5.075586 5.537401 3.128680 39 H 4.553370 7.206797 3.374950 7.310343 4.101755 40 H 4.639061 8.531360 2.164118 9.965968 5.934229 41 H 5.518940 9.390367 2.146771 9.746293 5.202784 42 H 1.080768 6.923831 4.803593 8.249637 3.149825 43 H 7.585352 1.081207 9.808475 2.945826 8.443663 44 H 3.135293 8.478601 5.778512 8.579550 1.081222 45 H 9.136127 2.738343 11.322838 2.164599 9.573154 46 H 7.327908 4.029268 8.749335 2.148206 7.003638 47 H 10.887691 5.076323 13.148821 3.409846 10.947951 48 H 9.444373 5.892910 11.028004 3.411110 8.809265 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717220 3.717130 2.451725 2.451482 1.428519 32 H 6.810232 6.134647 8.076416 7.513009 8.386375 33 H 5.733297 4.914231 6.827657 6.153619 7.010920 34 H 7.026754 6.430917 8.246832 7.743896 8.565797 35 H 6.188359 4.661102 7.126250 5.841773 6.980219 36 H 7.661359 6.340596 8.715803 7.574681 8.680651 37 H 6.510271 5.573311 7.606737 6.817567 7.743403 38 H 6.875506 5.165555 7.722998 6.241777 7.449989 39 H 8.704380 6.882214 9.575849 7.947008 9.242048 40 H 11.150453 10.191402 12.376061 11.515535 12.546362 41 H 11.133234 9.364262 12.048116 10.426724 11.729594 42 H 9.280871 8.533678 10.410156 9.747686 10.624928 43 H 2.927309 4.311249 4.259202 5.312307 5.292501 44 H 9.751223 8.198403 10.478576 9.044748 10.157442 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325910 3.300389 0.000000 34 H 9.928816 2.577803 1.778433 0.000000 35 H 8.219431 3.061651 4.290607 4.728207 0.000000 36 H 9.955551 2.501003 4.743373 4.519635 1.775642 37 H 9.049197 2.483690 4.906183 4.855788 1.774291 38 H 8.615309 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311451 4.507716 4.620885 3.491886 40 H 13.896032 4.521075 6.125939 4.662149 6.451354 41 H 12.859685 5.809629 6.569741 6.158731 5.526037 42 H 11.908243 4.727464 3.640682 2.544107 6.712397 43 H 6.626489 5.172170 4.591007 5.264654 5.934586 44 H 11.149247 6.857874 4.780046 5.184270 7.047479 45 H 4.583033 6.842476 5.944175 7.049205 6.648312 46 H 4.597485 5.563517 4.416626 5.918940 3.817625 47 H 2.673820 8.957088 7.722196 9.092528 8.142415 48 H 2.673393 8.041899 6.640671 8.270233 6.066574 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135893 4.673758 2.393825 0.000000 40 H 4.959350 6.179466 6.006798 4.954225 0.000000 41 H 4.506366 6.275445 4.730855 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224161 4.235922 43 H 6.849122 5.674702 6.556681 8.261456 9.376778 44 H 7.091946 8.242661 3.647377 4.458265 6.725798 45 H 7.970391 6.712464 7.409785 9.223446 11.207504 46 H 5.513974 4.973861 4.245109 5.854849 9.417193 47 H 9.700697 8.515420 8.758340 10.638170 13.290843 48 H 7.822163 7.236997 6.327098 7.911205 11.840852 41 42 43 44 45 41 H 0.000000 42 H 5.989000 0.000000 43 H 10.433255 7.588492 0.000000 44 H 5.407833 4.166997 9.274807 0.000000 45 H 11.589836 9.338850 2.280792 10.236488 0.000000 46 H 8.335076 7.938599 4.777866 7.403051 4.298962 47 H 13.105222 11.248170 4.715760 11.429806 2.459317 48 H 10.352233 10.139408 6.332179 8.998489 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819643826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277100293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3609 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2772 1533. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001320 -0.000001756 -0.000001434 2 9 0.000000873 -0.000001244 0.000001100 3 9 -0.000000679 0.000000875 0.000002767 4 8 -0.000000577 0.000000759 0.000000587 5 7 0.000000225 -0.000000494 0.000002443 6 7 0.000000066 -0.000000176 -0.000001482 7 7 -0.000000140 0.000000191 0.000002679 8 7 0.000000249 -0.000000573 0.000004259 9 7 -0.000000853 0.000001274 -0.000003490 10 6 -0.000000039 0.000000029 0.000000603 11 6 0.000000179 -0.000000248 -0.000000631 12 6 0.000000528 -0.000000762 0.000001229 13 6 -0.000000210 0.000000257 0.000001149 14 6 -0.000000378 0.000000580 -0.000001283 15 6 0.000000507 -0.000000598 -0.000001151 16 6 0.000000230 -0.000000372 0.000001310 17 6 -0.000000819 0.000001116 0.000001560 18 6 0.000000494 -0.000000709 -0.000001907 19 6 0.000000090 -0.000000197 0.000001899 20 6 -0.000000998 0.000001344 0.000002076 21 6 0.000000612 -0.000000964 0.000003251 22 6 0.000001151 -0.000001608 -0.000001847 23 6 -0.000000545 0.000000669 0.000002275 24 6 0.000000315 -0.000000272 -0.000002244 25 6 -0.000000186 0.000000202 0.000003737 26 6 0.000000674 -0.000000749 -0.000002853 27 6 -0.000000373 0.000000624 -0.000002027 28 6 0.000000326 -0.000000316 -0.000003306 29 6 -0.000000538 0.000001012 -0.000002228 30 6 -0.000000274 0.000000547 -0.000002927 31 6 -0.000000763 0.000000895 -0.000003149 32 1 0.000000559 -0.000000753 -0.000000575 33 1 0.000000568 -0.000000818 0.000000902 34 1 0.000000969 -0.000001370 0.000001123 35 1 -0.000000760 0.000001083 -0.000001326 36 1 -0.000000581 0.000000848 -0.000000894 37 1 -0.000000214 0.000000363 -0.000002116 38 1 -0.000000620 0.000000833 0.000001318 39 1 -0.000001209 0.000001624 0.000001383 40 1 0.000000473 -0.000000714 0.000002053 41 1 -0.000001505 0.000002019 0.000002330 42 1 0.000001071 -0.000001532 0.000003117 43 1 0.000001592 -0.000002136 -0.000002262 44 1 -0.000000616 0.000000745 0.000004290 45 1 0.000001096 -0.000001446 -0.000003119 46 1 -0.000000686 0.000000967 -0.000001483 47 1 0.000000583 -0.000000735 -0.000003676 48 1 -0.000001188 0.000001688 -0.000002028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004290 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000024 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 1.32D-11 DEPred=-4.31D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00241 0.00342 0.00370 0.00638 Eigenvalues --- 0.00700 0.01024 0.01220 0.01448 0.01540 Eigenvalues --- 0.01814 0.01897 0.01921 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02172 Eigenvalues --- 0.02184 0.02197 0.02206 0.02215 0.02222 Eigenvalues --- 0.02244 0.02251 0.02258 0.02267 0.02432 Eigenvalues --- 0.02481 0.02512 0.02793 0.03527 0.04063 Eigenvalues --- 0.04903 0.05123 0.05417 0.05614 0.05646 Eigenvalues --- 0.05681 0.05928 0.06296 0.06710 0.06852 Eigenvalues --- 0.07878 0.08506 0.08672 0.09173 0.12664 Eigenvalues --- 0.13965 0.15083 0.15646 0.15962 0.15995 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16012 Eigenvalues --- 0.16068 0.16106 0.16250 0.16329 0.17265 Eigenvalues --- 0.17773 0.19861 0.20575 0.21806 0.22078 Eigenvalues --- 0.22516 0.22747 0.23133 0.23940 0.24190 Eigenvalues --- 0.24475 0.24653 0.24957 0.25005 0.25125 Eigenvalues --- 0.25305 0.25785 0.25854 0.26483 0.27406 Eigenvalues --- 0.28024 0.28730 0.30588 0.31851 0.32114 Eigenvalues --- 0.33011 0.33696 0.34265 0.34442 0.34452 Eigenvalues --- 0.34586 0.34667 0.34906 0.35241 0.35342 Eigenvalues --- 0.35361 0.35407 0.35464 0.35549 0.35555 Eigenvalues --- 0.35682 0.35910 0.35962 0.36105 0.36245 Eigenvalues --- 0.37143 0.40610 0.41617 0.42338 0.42647 Eigenvalues --- 0.43213 0.44507 0.44972 0.45500 0.46109 Eigenvalues --- 0.46550 0.46773 0.47322 0.47455 0.47661 Eigenvalues --- 0.48938 0.49165 0.49686 0.49881 0.52186 Eigenvalues --- 0.53080 0.53821 0.55310 0.56491 0.61456 Eigenvalues --- 0.63373 0.67138 1.26237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.64835690D-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= 1.22150424D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 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0.00000 0.00000 0.00000 2.10880 A59 2.25282 0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 -0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A75 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 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0.00000 -0.00591 D85 0.00292 -0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 -0.00000 0.00000 0.00000 0.00000 -3.12650 D87 3.13058 -0.00000 0.00000 -0.00000 -0.00000 3.13058 D88 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96831 0.00000 0.00000 0.00001 0.00001 -2.96830 D90 0.17529 0.00000 0.00000 0.00001 0.00001 0.17530 D91 0.18774 0.00000 0.00000 0.00001 0.00001 0.18775 D92 -2.95185 0.00000 0.00000 0.00001 0.00001 -2.95184 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 -0.00000 0.00000 0.00000 0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 -0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 -0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 -0.00000 0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 0.00000 0.00000 -3.13182 D102 0.02228 0.00000 0.00000 0.00000 0.00000 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D105 3.13354 0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12502 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.904691D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631681 2.627291 2 9 0 -3.562805 -1.020801 1.750586 3 9 0 -6.953373 -0.906723 -1.482018 4 8 0 -0.769935 0.276659 -1.202651 5 7 0 -2.140108 1.986269 0.764612 6 7 0 1.556665 -1.067904 0.257502 7 7 0 -1.856146 2.696934 -0.348548 8 7 0 -3.727603 3.486287 0.631668 9 7 0 8.614643 0.925698 -1.746739 10 6 0 -1.498096 -0.215772 -0.101165 11 6 0 -0.872857 -1.581960 0.305566 12 6 0 -1.383122 0.793855 1.069012 13 6 0 -2.971803 -0.418684 -0.466373 14 6 0 -0.802210 -2.535806 -0.888257 15 6 0 0.489650 -1.405094 0.914495 16 6 0 -3.934390 -0.804867 0.467161 17 6 0 -3.417724 -0.206988 -1.772071 18 6 0 2.656357 -0.963621 1.077726 19 6 0 -5.274434 -0.975577 0.157836 20 6 0 -4.752174 -0.367039 -2.134490 21 6 0 -3.262352 2.458916 1.325594 22 6 0 2.412401 -1.232682 2.402216 23 6 0 -5.660137 -0.748951 -1.156825 24 6 0 3.943577 -0.572025 0.491253 25 6 0 -2.836983 3.584901 -0.382922 26 6 0 5.139967 -0.644406 1.221753 27 6 0 3.983773 -0.110235 -0.833644 28 6 0 6.343018 -0.258738 0.652409 29 6 0 5.181412 0.276591 -1.414892 30 6 0 6.368679 0.205267 -0.671809 31 6 0 7.606504 0.602148 -1.264212 32 1 0 -1.530520 -2.008504 1.069788 33 1 0 -0.332807 1.064114 1.200463 34 1 0 -1.767358 0.383377 2.001390 35 1 0 -0.134128 -2.134887 -1.651943 36 1 0 -1.794077 -2.674780 -1.326381 37 1 0 -0.424083 -3.510683 -0.569715 38 1 0 -0.986164 1.226169 -1.277067 39 1 0 -2.686430 0.085488 -2.517366 40 1 0 -5.988631 -1.272239 0.917221 41 1 0 -5.088478 -0.200749 -3.152147 42 1 0 -3.688665 2.036075 2.224216 43 1 0 3.095737 -1.208278 3.239751 44 1 0 -2.901163 4.328371 -1.165339 45 1 0 5.137412 -1.015877 2.241465 46 1 0 3.058495 -0.057232 -1.397241 47 1 0 7.264475 -0.319078 1.222487 48 1 0 5.205235 0.635564 -2.438869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545120 4.266747 6.301852 0.000000 5 N 4.998339 3.469680 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821957 7 N 5.869330 4.597891 6.344511 2.786948 1.350853 8 N 7.094771 4.646824 5.845665 4.734368 2.188120 9 N 9.345098 12.818361 15.677722 9.422717 11.094881 10 C 3.815610 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593675 2.916940 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108482 6.390874 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331421 17 C 6.233550 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255716 9.944971 4.298592 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556944 21 C 5.884354 3.518426 5.730082 4.167303 1.340719 22 C 1.712463 6.014366 10.144518 5.039885 5.811087 23 C 7.506469 3.595239 1.342796 4.996803 4.854271 24 C 3.975643 7.624506 11.079230 5.080037 6.605363 25 C 7.016359 5.127491 6.190910 3.986114 2.087605 26 C 4.702530 8.726945 12.394679 6.453917 7.754285 27 C 4.966935 8.028587 10.985261 4.783680 6.667209 28 C 6.076923 9.995602 13.482199 7.370346 8.775881 29 C 6.285608 9.389612 12.192529 5.955131 7.828020 30 C 6.759391 10.295903 13.392910 7.158681 8.811058 31 C 8.183901 11.682312 14.639472 8.382987 10.051287 32 H 2.797331 2.359920 6.093683 3.311259 4.052522 33 H 3.240758 3.883606 7.410250 2.566344 2.075253 34 H 3.294181 2.293087 6.379125 3.357397 2.058598 35 H 4.400993 4.957239 6.931043 2.534101 5.181469 36 H 4.822333 3.915581 5.456059 3.126526 5.120290 37 H 3.893472 4.629782 7.088338 3.855409 5.911146 38 H 5.144766 4.566688 6.340254 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331946 3.831816 40 H 6.973470 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781559 3.095910 5.749309 4.833006 2.128604 43 H 2.449301 6.825609 11.107234 6.073170 6.614039 44 H 7.957862 6.128134 6.627737 4.578198 3.128794 45 H 4.435003 8.714055 12.651613 6.959119 8.009762 46 H 4.893672 7.394517 10.048200 3.847886 5.989572 47 H 6.780416 10.862840 14.484712 8.413558 9.693837 48 H 7.109544 9.857667 12.293330 6.112259 8.126547 6 7 8 9 10 6 N 0.000000 7 N 5.117478 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711192 12.827489 0.000000 10 C 3.191604 2.945039 4.383262 10.309140 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573100 2.419698 3.596811 10.387548 1.549800 13 C 4.631685 3.311441 4.126224 11.734242 1.531784 14 C 3.005294 5.365038 6.865399 10.069564 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152962 4.299282 12.859799 2.570127 17 C 5.441037 3.591338 4.417496 12.085590 2.544990 18 C 1.375851 5.983026 7.794588 6.859177 4.382755 19 C 6.832450 5.042663 4.746096 14.147393 3.860714 20 C 6.783383 4.578700 4.852782 13.434780 3.840093 21 C 6.066482 2.199278 1.324191 12.363374 3.507449 22 C 2.315002 6.420987 7.943749 7.767899 4.753210 23 C 7.360997 5.195939 4.987046 14.384777 4.326809 24 C 2.449058 6.710301 8.679667 5.391720 5.485406 25 C 6.431398 1.323521 1.353633 11.835163 4.039445 26 C 3.734861 7.910499 9.800236 4.832240 6.782162 27 C 2.828177 6.497705 8.634086 4.832376 5.531596 28 C 4.870306 8.772924 10.744443 3.509854 7.877360 29 C 4.212287 7.518136 9.688194 3.509777 6.825257 30 C 5.063602 8.600038 10.695750 2.592075 7.898675 31 C 6.457959 9.734901 11.847979 1.163556 9.214956 32 H 3.327949 4.925328 5.933957 10.930082 2.141511 33 H 3.000797 2.717737 4.208930 9.421360 2.165697 34 H 4.024486 3.298884 3.917492 11.051178 2.202775 35 H 2.764637 5.292512 7.051634 9.269152 2.819277 36 H 4.039580 5.460341 6.747683 11.021869 2.763237 37 H 3.251895 6.374498 7.830336 10.137329 3.497068 38 H 3.752819 1.944779 4.033224 9.616983 1.929771 39 H 5.199429 3.494681 4.750357 11.358436 2.709413 40 H 7.576838 5.868044 5.276112 15.006107 4.724208 41 H 7.519015 5.167659 5.455590 13.820983 4.711640 42 H 6.404384 3.227070 2.154261 12.975855 3.908556 43 H 3.358906 7.255874 8.683260 7.738040 5.766289 44 H 7.142583 2.102568 2.149731 12.022063 4.873428 45 H 4.093967 8.330845 10.072210 5.636189 7.082235 46 H 2.452575 5.730522 7.919856 5.653237 4.739986 47 H 5.837040 9.733972 11.647131 3.491236 8.862583 48 H 4.846059 7.647338 9.866632 3.491029 7.150125 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826730 4.486927 17 C 3.561386 3.634975 1.395890 3.611846 4.890876 18 C 3.665233 4.405246 5.861518 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850713 5.829382 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991718 5.401583 22 C 3.912909 4.504473 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529300 6.983054 5.318080 3.578093 25 C 5.570301 3.465799 4.006723 6.469831 6.135945 26 C 6.154061 6.681513 8.288639 6.583236 4.722129 27 C 5.201022 5.765504 6.972092 5.365819 4.116011 28 C 7.344391 7.808633 9.383131 7.655911 5.970322 29 C 6.562650 7.037787 8.237598 6.632545 5.501522 30 C 7.522586 7.966637 9.363553 7.679973 6.298619 31 C 8.895734 9.289459 10.657355 8.983015 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745633 1.088787 2.860741 4.219384 3.077995 35 H 2.164092 4.188212 3.521836 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050001 3.426973 5.635186 6.479644 41 H 5.624498 5.704128 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238687 5.569141 43 H 4.949628 5.364775 7.153590 5.830675 3.498176 44 H 6.419470 4.448547 4.798757 7.183266 6.978248 45 H 6.339676 6.867834 8.570204 6.883636 4.849127 46 H 4.547513 5.151185 6.112418 4.615997 3.709423 47 H 8.285638 8.720270 10.375141 8.627892 6.868227 48 H 7.027983 7.465704 8.477389 6.967882 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089831 6.841514 4.148238 4.709328 22 C 6.649001 7.243416 1.373384 8.011915 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604021 4.079879 7.280064 5.199187 4.727978 26 C 9.107091 9.076805 2.508178 10.473841 10.449677 27 C 8.054310 7.461378 2.478636 9.351270 8.836002 28 C 10.293575 10.057478 3.777463 11.650050 11.440359 29 C 9.370674 8.620126 3.758614 10.647353 9.980392 30 C 10.414934 9.856684 4.267143 11.732212 11.231222 31 C 11.754555 11.065542 5.695635 13.054884 12.427133 32 H 2.755085 3.857870 4.315296 3.989422 4.831239 33 H 4.123375 4.468598 3.614122 5.446751 5.718472 34 H 2.908919 4.160678 4.715593 4.188679 5.155362 35 H 4.549895 3.809623 4.075509 5.571539 4.968349 36 H 3.360700 2.987452 5.339866 4.147659 3.837844 37 H 4.551791 4.617569 4.323275 5.521051 5.573454 38 H 3.982396 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590758 7.111394 3.981789 5.089630 43 H 7.567871 8.279258 2.219743 8.922562 9.548814 44 H 5.484774 4.604828 7.995157 5.959452 5.139297 45 H 9.246095 9.484362 2.740922 10.618365 10.833923 46 H 7.275671 6.488785 2.666218 8.526390 7.851501 47 H 11.234816 11.094563 4.655227 12.601140 12.476837 48 H 9.698072 8.689645 4.628241 10.916140 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861816 2.536286 9.745706 0.000000 25 C 2.089931 7.649975 5.229856 8.001263 0.000000 26 C 8.957699 3.029716 11.059422 1.403645 9.170265 27 C 7.985561 3.768274 9.670440 1.403645 7.770450 28 C 10.005097 4.411366 12.148636 2.425168 10.005892 29 C 9.141661 4.951328 10.893003 2.426062 8.735247 30 C 10.090853 5.212434 12.076348 2.799646 9.810688 31 C 11.326372 6.617250 13.335695 4.228164 10.896784 32 H 4.798179 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775665 6.101185 4.633292 3.890035 34 H 2.645670 4.499188 5.139087 5.983986 4.132650 35 H 6.305121 4.871858 5.718630 4.864515 6.452272 36 H 5.961849 5.803149 4.322498 6.375425 6.415713 37 H 6.876342 4.697585 5.948792 5.370086 7.496952 38 H 3.670769 5.579723 5.075587 5.537400 3.128681 39 H 4.553371 7.206798 3.374950 7.310342 4.101756 40 H 4.639061 8.531361 2.164118 9.965968 5.934229 41 H 5.518941 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923832 4.803594 8.249634 3.149825 43 H 7.585354 1.081207 9.808475 2.945826 8.443665 44 H 3.135294 8.478603 5.778512 8.579548 1.081222 45 H 9.136140 2.738345 11.322839 2.164599 9.573168 46 H 7.327888 4.029267 8.749332 2.148207 7.003616 47 H 10.887698 5.076323 13.148822 3.409846 10.947961 48 H 9.444354 5.892909 11.028002 3.411110 8.809243 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134648 8.076415 7.513011 8.386375 33 H 5.733302 4.914219 6.827660 6.153608 7.010915 34 H 7.026757 6.430908 8.246834 7.743888 8.565793 35 H 6.188356 4.661110 7.126247 5.841780 6.980222 36 H 7.661356 6.340602 8.715801 7.574687 8.680653 37 H 6.510265 5.573321 7.606734 6.817577 7.743406 38 H 6.875510 5.165547 7.723000 6.241769 7.449986 39 H 8.704381 6.882212 9.575850 7.947007 9.242047 40 H 11.150454 10.191400 12.376061 11.515533 12.546361 41 H 11.133235 9.364261 12.048116 10.426723 11.729594 42 H 9.280876 8.533666 10.410159 9.747675 10.624923 43 H 2.927310 4.311247 4.259202 5.312305 5.292500 44 H 9.751230 8.198389 10.478580 9.044734 10.157437 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325905 3.300390 0.000000 34 H 9.928811 2.577803 1.778433 0.000000 35 H 8.219433 3.061651 4.290607 4.728207 0.000000 36 H 9.955553 2.501003 4.743373 4.519635 1.775642 37 H 9.049201 2.483690 4.906183 4.855788 1.774291 38 H 8.615306 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311450 4.507716 4.620885 3.491886 40 H 13.896031 4.521075 6.125939 4.662149 6.451355 41 H 12.859685 5.809628 6.569741 6.158732 5.526037 42 H 11.908237 4.727464 3.640682 2.544107 6.712397 43 H 6.626487 5.172170 4.591010 5.264655 5.934585 44 H 11.149241 6.857874 4.780046 5.184270 7.047480 45 H 4.583033 6.842474 5.944186 7.049213 6.648304 46 H 4.597485 5.563519 4.416606 5.918926 3.817639 47 H 2.673820 8.957087 7.722202 9.092532 8.142410 48 H 2.673393 8.041901 6.640655 8.270221 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135892 4.673757 2.393825 0.000000 40 H 4.959351 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730856 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224162 4.235921 43 H 6.849122 5.674701 6.556682 8.261457 9.376779 44 H 7.091946 8.242661 3.647378 4.458267 6.725797 45 H 7.970384 6.712453 7.409792 9.223447 11.207506 46 H 5.513985 4.973879 4.245094 5.854845 9.417190 47 H 9.700692 8.515413 8.758345 10.638171 13.290844 48 H 7.822172 7.237011 6.327086 7.911203 11.840849 41 42 43 44 45 41 H 0.000000 42 H 5.989001 0.000000 43 H 10.433256 7.588494 0.000000 44 H 5.407835 4.166997 9.274810 0.000000 45 H 11.589836 9.338862 2.280796 10.236502 0.000000 46 H 8.335074 7.938580 4.777864 7.403027 4.298962 47 H 13.105223 11.248177 4.715762 11.429816 2.459317 48 H 10.352232 10.139391 6.332177 8.998466 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820101065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277557510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3482 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 836. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2872 1204. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001312 -0.000001752 -0.000001444 2 9 0.000000878 -0.000001242 0.000001086 3 9 -0.000000668 0.000000878 0.000002768 4 8 -0.000000569 0.000000800 0.000000619 5 7 0.000000353 -0.000000554 0.000002362 6 7 0.000000104 -0.000000169 -0.000001450 7 7 -0.000000212 0.000000154 0.000002783 8 7 0.000000193 -0.000000489 0.000004197 9 7 -0.000000844 0.000001282 -0.000003494 10 6 -0.000000039 0.000000043 0.000000579 11 6 0.000000174 -0.000000226 -0.000000596 12 6 0.000000496 -0.000000718 0.000001228 13 6 -0.000000228 0.000000248 0.000001195 14 6 -0.000000377 0.000000560 -0.000001290 15 6 0.000000472 -0.000000632 -0.000001148 16 6 0.000000233 -0.000000374 0.000001310 17 6 -0.000000837 0.000001119 0.000001550 18 6 0.000000545 -0.000000703 -0.000001859 19 6 0.000000134 -0.000000199 0.000001940 20 6 -0.000000995 0.000001347 0.000002065 21 6 0.000000664 -0.000000962 0.000003209 22 6 0.000001167 -0.000001590 -0.000001944 23 6 -0.000000577 0.000000669 0.000002233 24 6 0.000000250 -0.000000290 -0.000002249 25 6 -0.000000181 0.000000210 0.000003738 26 6 0.000000674 -0.000000750 -0.000002837 27 6 -0.000000386 0.000000624 -0.000002046 28 6 0.000000333 -0.000000329 -0.000003255 29 6 -0.000000616 0.000000994 -0.000002242 30 6 -0.000000314 0.000000527 -0.000002895 31 6 -0.000000651 0.000000924 -0.000003200 32 1 0.000000560 -0.000000751 -0.000000591 33 1 0.000000565 -0.000000832 0.000000898 34 1 0.000000974 -0.000001380 0.000001132 35 1 -0.000000752 0.000001085 -0.000001337 36 1 -0.000000585 0.000000846 -0.000000895 37 1 -0.000000213 0.000000363 -0.000002115 38 1 -0.000000624 0.000000807 0.000001317 39 1 -0.000001207 0.000001632 0.000001375 40 1 0.000000464 -0.000000718 0.000002052 41 1 -0.000001506 0.000002020 0.000002336 42 1 0.000001050 -0.000001552 0.000003158 43 1 0.000001590 -0.000002134 -0.000002264 44 1 -0.000000620 0.000000729 0.000004317 45 1 0.000001087 -0.000001420 -0.000003106 46 1 -0.000000671 0.000000944 -0.000001473 47 1 0.000000582 -0.000000711 -0.000003667 48 1 -0.000001183 0.000001673 -0.000002049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004317 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 Trust test= 0.00D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00102 0.00235 0.00356 0.00384 0.00647 Eigenvalues --- 0.00697 0.01025 0.01245 0.01449 0.01540 Eigenvalues --- 0.01815 0.01898 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02169 0.02174 Eigenvalues --- 0.02184 0.02197 0.02206 0.02218 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02431 Eigenvalues --- 0.02478 0.02511 0.02793 0.03526 0.04064 Eigenvalues --- 0.04900 0.05123 0.05428 0.05618 0.05647 Eigenvalues --- 0.05680 0.05931 0.06296 0.06713 0.06855 Eigenvalues --- 0.07872 0.08528 0.08681 0.09182 0.12688 Eigenvalues --- 0.14332 0.15074 0.15651 0.15966 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16068 0.16109 0.16280 0.16328 0.17262 Eigenvalues --- 0.17797 0.19842 0.20595 0.21839 0.22079 Eigenvalues --- 0.22557 0.22755 0.23177 0.23950 0.24179 Eigenvalues --- 0.24492 0.24673 0.24952 0.25003 0.25131 Eigenvalues --- 0.25303 0.25809 0.25886 0.26489 0.27446 Eigenvalues --- 0.28001 0.28723 0.30593 0.31910 0.32171 Eigenvalues --- 0.33019 0.33703 0.34266 0.34452 0.34458 Eigenvalues --- 0.34607 0.34671 0.34900 0.35259 0.35342 Eigenvalues --- 0.35361 0.35406 0.35468 0.35554 0.35576 Eigenvalues --- 0.35693 0.35920 0.35971 0.36168 0.36255 Eigenvalues --- 0.37230 0.40882 0.41634 0.42347 0.42791 Eigenvalues --- 0.43223 0.44542 0.44986 0.45547 0.46094 Eigenvalues --- 0.46549 0.46768 0.47330 0.47444 0.47743 Eigenvalues --- 0.49120 0.49186 0.49707 0.50041 0.52192 Eigenvalues --- 0.53034 0.53811 0.55426 0.56524 0.61446 Eigenvalues --- 0.63332 0.67298 1.26258 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.31910378D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.02250191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30534 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23608 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 -0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45217 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 -0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 -0.00001 -0.00001 0.02227 D103 0.00778 0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 -0.00001 -0.00001 -3.12132 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00441 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00610 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13913 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00424 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13963 D111 3.12502 0.00000 0.00000 0.00001 0.00001 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13840 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00050 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.046604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631636 2.627292 2 9 0 -3.562814 -1.020835 1.750567 3 9 0 -6.953356 -0.906728 -1.482064 4 8 0 -0.769931 0.276705 -1.202620 5 7 0 -2.140142 1.986264 0.764660 6 7 0 1.556675 -1.067899 0.257497 7 7 0 -1.856178 2.696953 -0.348484 8 7 0 -3.727664 3.486254 0.631721 9 7 0 8.614671 0.925601 -1.746778 10 6 0 -1.498098 -0.215753 -0.101151 11 6 0 -0.872850 -1.581943 0.305559 12 6 0 -1.383143 0.793854 1.069045 13 6 0 -2.971800 -0.418671 -0.466376 14 6 0 -0.802195 -2.535771 -0.888279 15 6 0 0.489657 -1.405076 0.914490 16 6 0 -3.934391 -0.804882 0.467142 17 6 0 -3.417711 -0.206954 -1.772074 18 6 0 2.656365 -0.963603 1.077723 19 6 0 -5.274431 -0.975598 0.157802 20 6 0 -4.752157 -0.367010 -2.134507 21 6 0 -3.262403 2.458879 1.325635 22 6 0 2.412401 -1.232642 2.402217 23 6 0 -5.660125 -0.748950 -1.156857 24 6 0 3.943588 -0.572026 0.491246 25 6 0 -2.837031 3.584902 -0.382856 26 6 0 5.139963 -0.644305 1.221781 27 6 0 3.983805 -0.110359 -0.833693 28 6 0 6.343018 -0.258660 0.652428 29 6 0 5.181448 0.276442 -1.414951 30 6 0 6.368699 0.205218 -0.671833 31 6 0 7.606528 0.602073 -1.264244 32 1 0 -1.530509 -2.008503 1.069775 33 1 0 -0.332832 1.064123 1.200507 34 1 0 -1.767380 0.383356 2.001414 35 1 0 -0.134119 -2.134834 -1.651961 36 1 0 -1.794062 -2.674748 -1.326403 37 1 0 -0.424058 -3.510649 -0.569752 38 1 0 -0.986170 1.226213 -1.277024 39 1 0 -2.686415 0.085543 -2.517357 40 1 0 -5.988632 -1.272282 0.917176 41 1 0 -5.088454 -0.200703 -3.152163 42 1 0 -3.688719 2.036014 2.224244 43 1 0 3.095733 -1.208234 3.239754 44 1 0 -2.901214 4.328385 -1.165259 45 1 0 5.137394 -1.015672 2.241531 46 1 0 3.058538 -0.057433 -1.397317 47 1 0 7.264462 -0.318921 1.222536 48 1 0 5.205285 0.635318 -2.438961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455195 0.000000 3 F 8.771796 4.686011 0.000000 4 O 4.545093 4.266745 6.301853 0.000000 5 N 4.998305 3.469675 6.048487 2.944531 0.000000 6 N 2.562163 5.332976 8.687501 3.058267 4.821989 7 N 5.869294 4.597887 6.344506 2.786949 1.350853 8 N 7.094739 4.646809 5.845636 4.734363 2.188120 9 N 9.345101 12.818392 15.677723 9.422735 11.094969 10 C 3.815592 2.887917 5.669586 1.409247 2.451679 11 C 2.840209 3.104641 6.373702 2.395781 3.814302 12 C 3.593643 2.916939 6.358255 2.409136 1.444832 13 C 4.998593 2.372074 4.137948 2.423598 2.826803 14 C 3.952783 4.108473 6.390864 2.830171 4.997110 15 C 1.749108 4.155621 7.835194 2.982801 4.294121 16 C 5.235373 1.353471 3.594987 3.737879 3.331417 17 C 6.233541 3.618349 3.615878 2.751171 3.588510 18 C 2.536676 6.255731 9.944973 4.298585 5.639699 19 C 6.555263 2.338499 2.347913 4.869243 4.354844 20 C 7.394848 4.115316 2.358444 4.140158 4.556938 21 C 5.884323 3.518412 5.730063 4.167299 1.340719 22 C 1.712462 6.014375 10.144519 5.039863 5.811076 23 C 7.506470 3.595239 1.342796 4.996805 4.854266 24 C 3.975644 7.624526 11.079232 5.080038 6.605405 25 C 7.016324 5.127481 6.190891 3.986112 2.087604 26 C 4.702530 8.726953 12.394677 6.453900 7.754275 27 C 4.966938 8.028625 10.985266 4.783715 6.667329 28 C 6.076924 9.995615 13.482196 7.370337 8.775892 29 C 6.285612 9.389651 12.192533 5.955165 7.828146 30 C 6.759395 10.295930 13.392911 7.158693 8.811130 31 C 8.183904 11.682342 14.639472 8.383002 10.051369 32 H 2.797335 2.359922 6.093691 3.311259 4.052519 33 H 3.240719 3.883606 7.410248 2.566340 2.075253 34 H 3.294154 2.293089 6.379129 3.357397 2.058598 35 H 4.401007 4.957231 6.931025 2.534104 5.181470 36 H 4.822346 3.915565 5.456047 3.126538 5.120288 37 H 3.893499 4.629778 7.088332 3.855411 5.911146 38 H 5.144735 4.566686 6.340252 0.976658 2.465320 39 H 6.427292 4.495255 4.501469 2.331949 3.831813 40 H 6.973476 2.577277 2.611642 5.841894 5.045022 41 H 8.347548 5.199707 2.601070 4.762171 5.368134 42 H 5.781532 3.095892 5.749287 4.833000 2.128603 43 H 2.449298 6.825617 11.107235 6.073145 6.614023 44 H 7.957826 6.128125 6.627717 4.578196 3.128794 45 H 4.435002 8.714052 12.651612 6.959088 8.009700 46 H 4.893677 7.394567 10.048209 3.847951 5.989751 47 H 6.780415 10.862845 14.484707 8.413538 9.693818 48 H 7.109549 9.857715 12.293337 6.112312 8.126718 6 7 8 9 10 6 N 0.000000 7 N 5.117508 0.000000 8 N 6.986028 2.255273 0.000000 9 N 7.603057 10.711284 12.827605 0.000000 10 C 3.191617 2.945039 4.383255 10.309165 0.000000 11 C 2.483775 4.438880 5.826059 10.025613 1.556542 12 C 3.573131 2.419697 3.596810 10.387614 1.549800 13 C 4.631692 3.311438 4.126207 11.734258 1.531783 14 C 3.005281 5.365040 6.865388 10.069532 2.546828 15 C 1.297635 4.891287 6.464585 8.861730 2.529266 16 C 5.501357 4.152958 4.299263 12.859820 2.570126 17 C 5.441039 3.591333 4.417475 12.085593 2.544990 18 C 1.375851 5.983041 7.794611 6.859178 4.382760 19 C 6.832457 5.042659 4.746073 14.147408 3.860714 20 C 6.783383 4.578695 4.852756 13.434778 3.840093 21 C 6.066514 2.199278 1.324191 12.363477 3.507442 22 C 2.315001 6.420969 7.943742 7.767904 4.753201 23 C 7.361000 5.195934 4.987020 14.384781 4.326809 24 C 2.449058 6.710340 8.679717 5.391721 5.485418 25 C 6.431427 1.323521 1.353634 11.835271 4.039441 26 C 3.734867 7.910482 9.800229 4.832240 6.782158 27 C 2.828169 6.497832 8.634223 4.832376 5.531635 28 C 4.870310 8.772929 10.744461 3.509854 7.877361 29 C 4.212281 7.518271 9.688345 3.509778 6.825296 30 C 5.063601 8.600110 10.695840 2.592075 7.898696 31 C 6.457958 9.734986 11.848084 1.163556 9.214979 32 H 3.327948 4.925326 5.933948 10.930079 2.141511 33 H 3.000837 2.717735 4.208933 9.421438 2.165697 34 H 4.024516 3.298884 3.917492 11.051243 2.202776 35 H 2.764628 5.292515 7.051624 9.269120 2.819277 36 H 4.039572 5.460344 6.747667 11.021840 2.763239 37 H 3.251872 6.374500 7.830325 10.137274 3.497068 38 H 3.752834 1.944782 4.033222 9.617026 1.929770 39 H 5.199428 3.494677 4.750339 11.358435 2.709414 40 H 7.576846 5.868040 5.276089 15.006125 4.724207 41 H 7.519012 5.167653 5.455564 13.820973 4.711640 42 H 6.404415 3.227069 2.154261 12.975957 3.908547 43 H 3.358907 7.255850 8.683248 7.738051 5.766277 44 H 7.142611 2.102569 2.149731 12.022176 4.873424 45 H 4.093980 8.330775 10.072144 5.636187 7.082216 46 H 2.452559 5.730718 7.920053 5.653238 4.740047 47 H 5.837046 9.733944 11.647113 3.491236 8.862576 48 H 4.846049 7.647529 9.866839 3.491030 7.150177 11 12 13 14 15 11 C 0.000000 12 C 2.547101 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905767 3.060604 0.000000 15 C 1.502831 2.892501 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395419 3.826721 4.486931 17 C 3.561386 3.634974 1.395890 3.611843 4.890874 18 C 3.665233 4.405265 5.861521 4.277676 2.217243 19 C 4.445605 4.370748 2.449873 4.850703 5.829385 20 C 4.741203 4.791722 2.440287 4.675340 6.152282 21 C 4.804037 2.523839 3.402359 5.991708 5.401587 22 C 3.912909 4.504464 6.154754 4.781122 2.437214 23 C 5.074499 5.062357 2.795164 5.183083 6.522330 24 C 4.924681 5.529335 6.983061 5.318067 3.578093 25 C 5.570297 3.465798 4.006711 6.469826 6.135946 26 C 6.154067 6.681508 8.288635 6.583254 4.722134 27 C 5.201014 5.765600 6.972117 5.365761 4.116006 28 C 7.344395 7.808644 9.383131 7.655918 5.970325 29 C 6.562642 7.037884 8.237622 6.632488 5.501518 30 C 7.522584 7.966694 9.363566 7.679947 6.298619 31 C 8.895732 9.289521 10.657369 8.982986 7.708786 32 H 1.094758 2.806230 2.639061 2.154629 2.114074 33 H 2.845034 1.092465 3.455622 4.188384 2.618251 34 H 2.745634 1.088787 2.860744 4.219385 3.078004 35 H 2.164092 4.188216 3.521826 1.091002 2.740130 36 H 2.169367 4.235354 2.686372 1.093191 3.442243 37 H 2.165061 4.704705 4.007743 1.093085 2.733366 38 H 3.225391 2.418380 2.702872 3.786488 3.728871 39 H 3.746783 3.881044 2.131244 3.616002 4.907846 40 H 5.161511 5.050000 3.426973 5.635175 6.479650 41 H 5.624498 5.704127 3.426542 5.380495 7.007389 42 H 4.969918 2.862364 3.711992 6.238673 5.569145 43 H 4.949627 5.364762 7.153584 5.830682 3.498176 44 H 6.419467 4.448547 4.798746 7.183261 6.978248 45 H 6.339691 6.867789 8.570192 6.883686 4.849138 46 H 4.547497 5.151326 6.112456 4.615900 3.709413 47 H 8.285645 8.720259 10.375135 8.627915 6.868232 48 H 7.027970 7.465831 8.477423 6.967800 6.135633 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620881 6.751908 0.000000 19 C 1.385836 2.786152 7.983979 0.000000 20 C 2.762073 1.392020 8.096946 2.428545 0.000000 21 C 3.441034 4.089815 6.841539 4.148219 4.709310 22 C 6.649005 7.243407 1.373384 8.011920 8.524205 23 C 2.370371 2.387607 8.614141 1.388690 1.387834 24 C 7.881456 7.710034 1.467730 9.232872 9.085846 25 C 4.604009 4.079864 7.280081 5.199172 4.727959 26 C 9.107094 9.076796 2.508180 10.473844 10.449670 27 C 8.054337 7.461389 2.478636 9.351290 8.836006 28 C 10.293581 10.057471 3.777464 11.650054 11.440352 29 C 9.370701 8.620136 3.758614 10.647373 9.980395 30 C 10.414952 9.856685 4.267144 11.732225 11.231220 31 C 11.754574 11.065544 5.695636 13.054898 12.427130 32 H 2.755090 3.857877 4.315297 3.989428 4.831246 33 H 4.123375 4.468596 3.614146 5.446750 5.718469 34 H 2.908923 4.160681 4.715615 4.188683 5.155364 35 H 4.549883 3.809610 4.075507 5.571524 4.968332 36 H 3.360686 2.987452 5.339863 4.147643 3.837840 37 H 4.551787 4.617568 4.323265 5.521045 5.573452 38 H 3.982394 2.865560 4.858826 5.029501 4.178073 39 H 3.355225 1.084342 6.524615 3.870443 2.149109 40 H 2.154275 3.869964 8.651995 1.083860 3.414844 41 H 3.846591 2.167041 8.857549 3.404544 1.084609 42 H 3.349395 4.590741 7.111420 3.981767 5.089611 43 H 7.567874 8.279248 2.219745 8.922567 9.548807 44 H 5.484762 4.604812 7.995173 5.959437 5.139277 45 H 9.246090 9.484349 2.740925 10.618363 10.833914 46 H 7.275709 6.488806 2.666217 8.526417 7.851512 47 H 11.234816 11.094551 4.655228 12.601140 12.476826 48 H 9.698107 8.689662 4.628241 10.916166 10.012393 21 22 23 24 25 21 C 0.000000 22 C 6.854908 0.000000 23 C 4.711900 8.835533 0.000000 24 C 7.861864 2.536288 9.745709 0.000000 25 C 2.089931 7.649961 5.229838 8.001306 0.000000 26 C 8.957695 3.029713 11.059420 1.403645 9.170250 27 C 7.985688 3.768281 9.670450 1.403645 7.770586 28 C 10.005116 4.411366 12.148635 2.425168 10.005902 29 C 9.141797 4.951335 10.893013 2.426063 8.735395 30 C 10.090936 5.212439 12.076352 2.799647 9.810771 31 C 11.326468 6.617255 13.335699 4.228165 10.896882 32 H 4.798170 4.233663 4.857787 5.688928 5.924806 33 H 3.247058 3.775652 6.101184 4.633337 3.890035 34 H 2.645670 4.499185 5.139090 5.984022 4.132649 35 H 6.305113 4.871865 5.718613 4.864504 6.452267 36 H 5.961834 5.803155 4.322486 6.375415 6.415706 37 H 6.876334 4.697597 5.948787 5.370061 7.496947 38 H 3.670768 5.579701 5.075585 5.537414 3.128680 39 H 4.553359 7.206785 3.374950 7.310337 4.101743 40 H 4.639044 8.531370 2.164118 9.965980 5.934215 41 H 5.518923 9.390360 2.146771 9.746286 5.202766 42 H 1.080768 6.923833 4.803572 8.249683 3.149825 43 H 7.585346 1.081207 9.808475 2.945830 8.443645 44 H 3.135293 8.478586 5.778494 8.579590 1.081222 45 H 9.136081 2.738336 11.322835 2.164600 9.573095 46 H 7.328069 4.029276 8.749348 2.148206 7.003818 47 H 10.887685 5.076320 13.148817 3.409846 10.947935 48 H 9.444539 5.892918 11.028015 3.411110 8.809454 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792210 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451482 1.428518 32 H 6.810238 6.134639 8.076420 7.513002 8.386373 33 H 5.733295 4.914340 6.827673 6.153726 7.010984 34 H 7.026756 6.430996 8.246848 7.743977 8.565849 35 H 6.188377 4.661047 7.126257 5.841719 6.980196 36 H 7.661373 6.340552 8.715808 7.574635 8.680630 37 H 6.510288 5.573230 7.606739 6.817486 7.743361 38 H 6.875490 5.165618 7.722993 6.241842 7.450019 39 H 8.704368 6.882218 9.575838 7.947012 9.242043 40 H 11.150460 10.191423 12.376070 11.515556 12.546377 41 H 11.133224 9.364258 12.048104 10.426718 11.729585 42 H 9.280877 8.533787 10.410182 9.747804 10.625005 43 H 2.927304 4.311261 4.259202 5.312320 5.292510 44 H 9.751212 8.198529 10.478588 9.044889 10.157523 45 H 1.085269 3.406958 2.133505 3.878319 3.390335 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149272 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785101 0.000000 33 H 8.325979 3.300387 0.000000 34 H 9.928873 2.577800 1.778433 0.000000 35 H 8.219404 3.061651 4.290616 4.728210 0.000000 36 H 9.955526 2.501002 4.743377 4.519632 1.775642 37 H 9.049150 2.483691 4.906188 4.855788 1.774290 38 H 8.615345 4.033257 2.567349 3.474025 3.487579 39 H 10.381800 4.311458 4.507713 4.620888 3.491876 40 H 13.896048 4.521080 6.125939 4.662153 6.451339 41 H 12.859675 5.809636 6.569738 6.158734 5.526020 42 H 11.908331 4.727451 3.640685 2.544106 6.712386 43 H 6.626498 5.172172 4.590991 5.264648 5.934595 44 H 11.149343 6.857869 4.780046 5.184270 7.047475 45 H 4.583031 6.842489 5.944128 7.049174 6.648358 46 H 4.597485 5.563503 4.416783 5.919050 3.817526 47 H 2.673820 8.957094 7.722188 9.092525 8.142437 48 H 2.673393 8.041887 6.640810 8.270337 6.066495 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984046 4.822247 0.000000 39 H 3.135901 4.673759 2.393823 0.000000 40 H 4.959332 6.179460 6.006797 4.954225 0.000000 41 H 4.506364 6.275442 4.730853 2.500941 4.303269 42 H 6.195813 7.016402 4.496490 5.224149 4.235900 43 H 6.849128 5.674715 6.556657 8.261442 9.376788 44 H 7.091942 8.242657 3.647377 4.458253 6.725783 45 H 7.970431 6.712524 7.409744 9.223431 11.207507 46 H 5.513900 4.973735 4.245218 5.854863 9.417219 47 H 9.700715 8.515443 8.758320 10.638155 13.290848 48 H 7.822096 7.236884 6.327193 7.911216 11.840877 41 42 43 44 45 41 H 0.000000 42 H 5.988983 0.000000 43 H 10.433247 7.588491 0.000000 44 H 5.407813 4.166997 9.274787 0.000000 45 H 11.589826 9.338810 2.280769 10.236425 0.000000 46 H 8.335076 7.938747 4.777882 7.403236 4.298962 47 H 13.105209 11.248170 4.715755 11.429785 2.459315 48 H 10.352229 10.139564 6.332196 8.998689 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865702 0.0627914 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0816734361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0274190242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001169 -0.000001774 -0.000001641 2 9 0.000000760 -0.000001251 0.000000933 3 9 -0.000000854 0.000000840 0.000002737 4 8 -0.000000536 0.000000728 0.000000265 5 7 0.000000259 -0.000000711 0.000002506 6 7 0.000000285 -0.000000086 -0.000001420 7 7 -0.000000190 0.000000184 0.000002663 8 7 0.000000445 -0.000000303 0.000003927 9 7 -0.000000815 0.000001310 -0.000003517 10 6 0.000000014 -0.000000149 0.000000909 11 6 0.000000167 -0.000000106 -0.000000644 12 6 0.000000649 -0.000000631 0.000001223 13 6 -0.000000197 0.000000278 0.000000894 14 6 -0.000000397 0.000000456 -0.000001270 15 6 0.000000476 -0.000000658 -0.000000828 16 6 0.000000230 -0.000000458 0.000001698 17 6 -0.000000839 0.000001102 0.000001536 18 6 0.000000346 -0.000000723 -0.000001994 19 6 0.000000088 -0.000000193 0.000001930 20 6 -0.000001137 0.000001302 0.000002097 21 6 0.000000865 -0.000001118 0.000003249 22 6 0.000001252 -0.000001617 -0.000001824 23 6 -0.000000257 0.000000772 0.000002170 24 6 0.000000354 -0.000000273 -0.000002272 25 6 -0.000000578 0.000000338 0.000003955 26 6 0.000000737 -0.000000740 -0.000002877 27 6 -0.000000456 0.000000650 -0.000002081 28 6 0.000000242 -0.000000435 -0.000003140 29 6 -0.000000594 0.000001018 -0.000002147 30 6 -0.000000212 0.000000598 -0.000003036 31 6 -0.000000812 0.000000876 -0.000003129 32 1 0.000000558 -0.000000740 -0.000000572 33 1 0.000000531 -0.000000773 0.000000939 34 1 0.000000918 -0.000001436 0.000001080 35 1 -0.000000727 0.000001130 -0.000001342 36 1 -0.000000588 0.000000855 -0.000000891 37 1 -0.000000225 0.000000392 -0.000002114 38 1 -0.000000614 0.000000868 0.000001364 39 1 -0.000001154 0.000001609 0.000001426 40 1 0.000000481 -0.000000718 0.000002086 41 1 -0.000001515 0.000002012 0.000002337 42 1 0.000000965 -0.000001492 0.000003160 43 1 0.000001652 -0.000002113 -0.000002316 44 1 -0.000000585 0.000000694 0.000004306 45 1 0.000001071 -0.000001487 -0.000003128 46 1 -0.000000636 0.000000997 -0.000001461 47 1 0.000000611 -0.000000750 -0.000003676 48 1 -0.000001209 0.000001724 -0.000002068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004306 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000072 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 9.96D-11 DEPred=-2.05D-11 R=-4.87D+00 Trust test=-4.87D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00264 0.00332 0.00380 0.00642 Eigenvalues --- 0.00697 0.01021 0.01216 0.01456 0.01540 Eigenvalues --- 0.01817 0.01897 0.01921 0.02048 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02174 Eigenvalues --- 0.02184 0.02197 0.02207 0.02217 0.02222 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02429 Eigenvalues --- 0.02477 0.02511 0.02792 0.03538 0.04057 Eigenvalues --- 0.04896 0.05094 0.05421 0.05617 0.05646 Eigenvalues --- 0.05680 0.05928 0.06294 0.06709 0.06868 Eigenvalues --- 0.07883 0.08495 0.08681 0.09173 0.12668 Eigenvalues --- 0.14098 0.15048 0.15528 0.15965 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16067 0.16110 0.16246 0.16327 0.17254 Eigenvalues --- 0.17785 0.19887 0.20592 0.21706 0.22072 Eigenvalues --- 0.22525 0.22741 0.23138 0.23945 0.24159 Eigenvalues --- 0.24452 0.24653 0.24950 0.25003 0.25134 Eigenvalues --- 0.25293 0.25788 0.25875 0.26470 0.27438 Eigenvalues --- 0.28012 0.28719 0.30587 0.31854 0.32058 Eigenvalues --- 0.32968 0.33698 0.34261 0.34449 0.34452 Eigenvalues --- 0.34592 0.34665 0.34901 0.35237 0.35338 Eigenvalues --- 0.35361 0.35375 0.35460 0.35552 0.35565 Eigenvalues --- 0.35686 0.35915 0.35963 0.36137 0.36240 Eigenvalues --- 0.37218 0.40885 0.41656 0.42332 0.42730 Eigenvalues --- 0.43222 0.44444 0.44960 0.45463 0.45960 Eigenvalues --- 0.46535 0.46571 0.47235 0.47432 0.47721 Eigenvalues --- 0.48717 0.49106 0.49716 0.49786 0.52172 Eigenvalues --- 0.53003 0.53780 0.55315 0.56479 0.61304 Eigenvalues --- 0.63330 0.67208 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.05578624D-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: 0.30740 0.69260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23608 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 -0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 -0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 -0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 -0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 -0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 -0.00000 -0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 -0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 -0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 0.00000 -0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 -0.00000 0.00000 -0.00000 2.65250 R41 2.65250 0.00000 -0.00000 0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 -0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 -0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 0.00000 -0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 -0.00000 -0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 -0.00000 -0.00000 0.00000 -0.00000 1.90974 A14 1.91526 0.00000 0.00000 -0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 -0.00000 0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 -0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 -0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 0.00000 -0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 -0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 -0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 -0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 -0.00000 -0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 -0.00000 0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 -0.00000 -0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 -0.00000 -0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 0.00000 0.00000 0.00000 0.00000 2.13215 A43 2.05825 -0.00000 -0.00000 -0.00000 -0.00000 2.05825 A44 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A45 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 0.00000 0.00000 -0.00000 0.00000 2.07486 A47 2.20609 -0.00000 -0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A49 2.11122 -0.00000 -0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 -0.00000 0.00000 2.12343 A51 2.06622 -0.00000 -0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A54 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A55 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0.00000 -0.00000 0.00000 2.07383 A74 2.10070 0.00000 -0.00000 0.00000 0.00000 2.10070 A75 2.08930 -0.00000 -0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10117 A77 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 -0.00000 -0.00000 -0.00000 -0.00000 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09588 0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 A85 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D1 0.00513 -0.00000 -0.00000 -0.00000 -0.00000 0.00513 D2 -3.12673 -0.00000 -0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D4 3.12628 0.00000 -0.00001 0.00000 -0.00001 3.12628 D5 -2.85343 -0.00000 0.00000 0.00000 0.00000 -2.85343 D6 -0.76882 0.00000 0.00000 0.00000 0.00000 -0.76882 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0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.805394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631678 2.627289 2 9 0 -3.562806 -1.020810 1.750581 3 9 0 -6.953371 -0.906721 -1.482026 4 8 0 -0.769935 0.276667 -1.202646 5 7 0 -2.140113 1.986267 0.764622 6 7 0 1.556666 -1.067904 0.257501 7 7 0 -1.856151 2.696936 -0.348535 8 7 0 -3.727609 3.486284 0.631683 9 7 0 8.614647 0.925684 -1.746746 10 6 0 -1.498097 -0.215770 -0.101163 11 6 0 -0.872856 -1.581958 0.305563 12 6 0 -1.383125 0.793853 1.069018 13 6 0 -2.971803 -0.418681 -0.466374 14 6 0 -0.802207 -2.535800 -0.888264 15 6 0 0.489651 -1.405093 0.914493 16 6 0 -3.934390 -0.804871 0.467156 17 6 0 -3.417722 -0.206980 -1.772072 18 6 0 2.656358 -0.963619 1.077725 19 6 0 -5.274434 -0.975581 0.157829 20 6 0 -4.752172 -0.367030 -2.134493 21 6 0 -3.262358 2.458911 1.325606 22 6 0 2.412400 -1.232679 2.402215 23 6 0 -5.660135 -0.748948 -1.156831 24 6 0 3.943578 -0.572026 0.491252 25 6 0 -2.836989 3.584902 -0.382906 26 6 0 5.139964 -0.644374 1.221763 27 6 0 3.983780 -0.110271 -0.833658 28 6 0 6.343015 -0.258709 0.652417 29 6 0 5.181420 0.276551 -1.414907 30 6 0 6.368682 0.205259 -0.671813 31 6 0 7.606507 0.602136 -1.264217 32 1 0 -1.530518 -2.008506 1.069783 33 1 0 -0.332811 1.064113 1.200472 34 1 0 -1.767362 0.383371 2.001394 35 1 0 -0.134126 -2.134877 -1.651949 36 1 0 -1.794074 -2.674774 -1.326389 37 1 0 -0.424080 -3.510678 -0.569725 38 1 0 -0.986165 1.226177 -1.277059 39 1 0 -2.686428 0.085500 -2.517364 40 1 0 -5.988632 -1.272248 0.917212 41 1 0 -5.088475 -0.200736 -3.152149 42 1 0 -3.688670 2.036066 2.224226 43 1 0 3.095736 -1.208277 3.239750 44 1 0 -2.901169 4.328375 -1.165320 45 1 0 5.137405 -1.015815 2.241486 46 1 0 3.058506 -0.057293 -1.397263 47 1 0 7.264468 -0.319024 1.222505 48 1 0 5.205247 0.635496 -2.438894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771794 4.686011 0.000000 4 O 4.545116 4.266747 6.301852 0.000000 5 N 4.998334 3.469680 6.048492 2.944531 0.000000 6 N 2.562163 5.332964 8.687500 3.058263 4.821961 7 N 5.869325 4.597891 6.344509 2.786947 1.350853 8 N 7.094766 4.646826 5.845664 4.734369 2.188120 9 N 9.345098 12.818366 15.677722 9.422719 11.094894 10 C 3.815608 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373702 2.395782 3.814302 12 C 3.593671 2.916940 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952769 4.108480 6.390874 2.830167 4.997110 15 C 1.749107 4.155614 7.835193 2.982809 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331421 17 C 6.233549 3.618350 3.615878 2.751170 3.588513 18 C 2.536675 6.255718 9.944971 4.298591 5.639681 19 C 6.555261 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556942 21 C 5.884349 3.518427 5.730083 4.167303 1.340719 22 C 1.712463 6.014367 10.144518 5.039881 5.811084 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624508 11.079231 5.080037 6.605369 25 C 7.016354 5.127491 6.190908 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453911 7.754274 27 C 4.966936 8.028595 10.985262 4.783689 6.667236 28 C 6.076924 9.995602 13.482197 7.370342 8.775875 29 C 6.285609 9.389620 12.192530 5.955139 7.828047 30 C 6.759392 10.295907 13.392910 7.158682 8.811068 31 C 8.183902 11.682316 14.639472 8.382988 10.051299 32 H 2.797331 2.359920 6.093685 3.311259 4.052522 33 H 3.240752 3.883606 7.410249 2.566344 2.075253 34 H 3.294177 2.293087 6.379125 3.357397 2.058598 35 H 4.400995 4.957237 6.931042 2.534102 5.181469 36 H 4.822335 3.915578 5.456059 3.126528 5.120290 37 H 3.893476 4.629781 7.088338 3.855409 5.911146 38 H 5.144761 4.566688 6.340253 0.976658 2.465318 39 H 6.427303 4.495255 4.501470 2.331947 3.831815 40 H 6.973471 2.577277 2.611642 5.841894 5.045027 41 H 8.347553 5.199707 2.601070 4.762170 5.368138 42 H 5.781555 3.095913 5.749311 4.833007 2.128604 43 H 2.449300 6.825610 11.107234 6.073166 6.614037 44 H 7.957857 6.128134 6.627735 4.578198 3.128794 45 H 4.435002 8.714051 12.651612 6.959110 8.009737 46 H 4.893674 7.394529 10.048203 3.847903 5.989617 47 H 6.780416 10.862837 14.484710 8.413551 9.693821 48 H 7.109545 9.857678 12.293332 6.112271 8.126586 6 7 8 9 10 6 N 0.000000 7 N 5.117482 0.000000 8 N 6.986001 2.255273 0.000000 9 N 7.603058 10.711206 12.827505 0.000000 10 C 3.191606 2.945039 4.383263 10.309143 0.000000 11 C 2.483776 4.438879 5.826066 10.025615 1.556542 12 C 3.573104 2.419698 3.596811 10.387558 1.549800 13 C 4.631686 3.311440 4.126224 11.734244 1.531784 14 C 3.005292 5.365038 6.865400 10.069558 2.546827 15 C 1.297635 4.891285 6.464583 8.861731 2.529266 16 C 5.501349 4.152961 4.299283 12.859802 2.570127 17 C 5.441038 3.591335 4.417495 12.085589 2.544990 18 C 1.375851 5.983028 7.794590 6.859177 4.382756 19 C 6.832451 5.042662 4.746097 14.147395 3.860714 20 C 6.783384 4.578698 4.852782 13.434779 3.840093 21 C 6.066487 2.199277 1.324191 12.363388 3.507450 22 C 2.315002 6.420984 7.943747 7.767900 4.753209 23 C 7.360998 5.195937 4.987046 14.384777 4.326809 24 C 2.449058 6.710307 8.679673 5.391720 5.485408 25 C 6.431402 1.323521 1.353633 11.835179 4.039445 26 C 3.734863 7.910488 9.800224 4.832240 6.782159 27 C 2.828174 6.497734 8.634116 4.832376 5.531605 28 C 4.870307 8.772917 10.744435 3.509854 7.877358 29 C 4.212285 7.518166 9.688226 3.509777 6.825265 30 C 5.063602 8.600049 10.695762 2.592074 7.898678 31 C 6.457959 9.734914 11.847993 1.163556 9.214959 32 H 3.327949 4.925327 5.933958 10.930081 2.141511 33 H 3.000802 2.717738 4.208930 9.421372 2.165697 34 H 4.024491 3.298884 3.917492 11.051189 2.202775 35 H 2.764635 5.292512 7.051635 9.269145 2.819277 36 H 4.039579 5.460341 6.747684 11.021863 2.763237 37 H 3.251892 6.374498 7.830336 10.137320 3.497068 38 H 3.752821 1.944779 4.033225 9.616989 1.929771 39 H 5.199429 3.494678 4.750356 11.358435 2.709414 40 H 7.576839 5.868043 5.276113 15.006109 4.724208 41 H 7.519015 5.167656 5.455589 13.820981 4.711640 42 H 6.404389 3.227069 2.154261 12.975869 3.908556 43 H 3.358906 7.255871 8.683257 7.738043 5.766287 44 H 7.142587 2.102568 2.149731 12.022079 4.873428 45 H 4.093971 8.330819 10.072181 5.636188 7.082228 46 H 2.452570 5.730572 7.919906 5.653237 4.740001 47 H 5.837042 9.733955 11.647112 3.491236 8.862579 48 H 4.846056 7.647383 9.866679 3.491029 7.150137 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060609 0.000000 15 C 1.502832 2.892496 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826728 4.486927 17 C 3.561386 3.634975 1.395890 3.611847 4.890876 18 C 3.665233 4.405248 5.861518 4.277679 2.217242 19 C 4.445605 4.370749 2.449873 4.850712 5.829382 20 C 4.741204 4.791723 2.440288 4.675347 6.152284 21 C 4.804042 2.523840 3.402374 5.991719 5.401584 22 C 3.912909 4.504471 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183091 6.522329 24 C 4.924681 5.529305 6.983055 5.318078 3.578093 25 C 5.570301 3.465799 4.006722 6.469831 6.135946 26 C 6.154063 6.681506 8.288637 6.583244 4.722131 27 C 5.201020 5.765526 6.972098 5.365804 4.116009 28 C 7.344392 7.808629 9.383129 7.655916 5.970323 29 C 6.562647 7.037808 8.237603 6.632531 5.501521 30 C 7.522585 7.966646 9.363555 7.679968 6.298619 31 C 8.895734 9.289469 10.657357 8.983009 7.708786 32 H 1.094758 2.806232 2.639057 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618245 34 H 2.745633 1.088787 2.860741 4.219384 3.077997 35 H 2.164092 4.188212 3.521835 1.091002 2.740129 36 H 2.169367 4.235354 2.686377 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733366 38 H 3.225391 2.418380 2.702873 3.786485 3.728875 39 H 3.746782 3.881044 2.131243 3.616002 4.907850 40 H 5.161511 5.050001 3.426973 5.635185 6.479645 41 H 5.624498 5.704128 3.426542 5.380501 7.007392 42 H 4.969927 2.862365 3.712009 6.238688 5.569142 43 H 4.949628 5.364774 7.153589 5.830676 3.498176 44 H 6.419470 4.448547 4.798756 7.183266 6.978248 45 H 6.339681 6.867816 8.570199 6.883653 4.849130 46 H 4.547508 5.151221 6.112428 4.615970 3.709419 47 H 8.285640 8.720260 10.375138 8.627902 6.868229 48 H 7.027979 7.465733 8.477397 6.967860 6.135638 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620873 6.751911 0.000000 19 C 1.385836 2.786152 7.983972 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089831 6.841517 4.148239 4.709328 22 C 6.649001 7.243415 1.373384 8.011915 8.524210 23 C 2.370371 2.387607 8.614139 1.388690 1.387834 24 C 7.881446 7.710035 1.467730 9.232864 9.085848 25 C 4.604021 4.079878 7.280065 5.199186 4.727976 26 C 9.107090 9.076803 2.508179 10.473840 10.449676 27 C 8.054316 7.461381 2.478636 9.351275 8.836003 28 C 10.293574 10.057476 3.777463 11.650049 11.440357 29 C 9.370679 8.620128 3.758614 10.647357 9.980393 30 C 10.414937 9.856684 4.267143 11.732214 11.231221 31 C 11.754558 11.065542 5.695635 13.054886 12.427132 32 H 2.755085 3.857872 4.315297 3.989423 4.831240 33 H 4.123375 4.468598 3.614124 5.446751 5.718471 34 H 2.908919 4.160678 4.715596 4.188679 5.155361 35 H 4.549893 3.809622 4.075509 5.571537 4.968347 36 H 3.360698 2.987452 5.339865 4.147657 3.837845 37 H 4.551790 4.617570 4.323274 5.521050 5.573455 38 H 3.982395 2.865562 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524621 3.870443 2.149109 40 H 2.154275 3.869964 8.651986 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349417 4.590759 7.111396 3.981791 5.089631 43 H 7.567872 8.279256 2.219744 8.922563 9.548813 44 H 5.484774 4.604826 7.995159 5.959451 5.139294 45 H 9.246091 9.484358 2.740922 10.618363 10.833921 46 H 7.275680 6.488791 2.666217 8.526397 7.851505 47 H 11.234813 11.094559 4.655227 12.601138 12.476834 48 H 9.698080 8.689650 4.628241 10.916146 10.012388 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711920 8.835533 0.000000 24 C 7.861822 2.536287 9.745707 0.000000 25 C 2.089931 7.649972 5.229854 8.001269 0.000000 26 C 8.957688 3.029715 11.059421 1.403645 9.170252 27 C 7.985589 3.768277 9.670442 1.403645 7.770481 28 C 10.005090 4.411366 12.148635 2.425168 10.005884 29 C 9.141689 4.951330 10.893006 2.426062 8.735278 30 C 10.090865 5.212435 12.076349 2.799646 9.810700 31 C 11.326386 6.617251 13.335695 4.228164 10.896798 32 H 4.798179 4.233661 4.857781 5.688929 5.924811 33 H 3.247055 3.775662 6.101184 4.633298 3.890035 34 H 2.645670 4.499188 5.139087 5.983992 4.132650 35 H 6.305121 4.871859 5.718629 4.864513 6.452272 36 H 5.961849 5.803150 4.322497 6.375423 6.415713 37 H 6.876343 4.697587 5.948792 5.370082 7.496952 38 H 3.670770 5.579720 5.075586 5.537402 3.128681 39 H 4.553371 7.206796 3.374950 7.310342 4.101755 40 H 4.639062 8.531362 2.164118 9.965970 5.934228 41 H 5.518941 9.390367 2.146771 9.746292 5.202783 42 H 1.080768 6.923831 4.803595 8.249640 3.149825 43 H 7.585352 1.081207 9.808475 2.945827 8.443662 44 H 3.135294 8.478600 5.778510 8.579553 1.081222 45 H 9.136113 2.738341 11.322837 2.164599 9.573139 46 H 7.327933 4.029270 8.749337 2.148206 7.003667 47 H 10.887682 5.076322 13.148819 3.409846 10.947941 48 H 9.444396 5.892912 11.028005 3.411110 8.809292 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810234 6.134645 8.076417 7.513008 8.386375 33 H 5.733293 4.914246 6.827655 6.153633 7.010926 34 H 7.026752 6.430928 8.246831 7.743907 8.565803 35 H 6.188364 4.661093 7.126252 5.841764 6.980216 36 H 7.661363 6.340589 8.715806 7.574673 8.680648 37 H 6.510277 5.573298 7.606741 6.817555 7.743398 38 H 6.875502 5.165564 7.722994 6.241786 7.449991 39 H 8.704378 6.882214 9.575847 7.947008 9.242046 40 H 11.150454 10.191405 12.376061 11.515538 12.546363 41 H 11.133233 9.364261 12.048114 10.426723 11.729592 42 H 9.280866 8.533693 10.410153 9.747701 10.624934 43 H 2.927308 4.311252 4.259202 5.312310 5.292503 44 H 9.751216 8.198421 10.478571 9.044767 10.157449 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149272 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325916 3.300389 0.000000 34 H 9.928821 2.577802 1.778433 0.000000 35 H 8.219427 3.061651 4.290608 4.728207 0.000000 36 H 9.955548 2.501003 4.743373 4.519634 1.775642 37 H 9.049192 2.483690 4.906184 4.855788 1.774291 38 H 8.615312 4.033257 2.567352 3.474024 3.487577 39 H 10.381801 4.311452 4.507715 4.620885 3.491886 40 H 13.896033 4.521076 6.125939 4.662149 6.451353 41 H 12.859683 5.809630 6.569740 6.158731 5.526036 42 H 11.908250 4.727464 3.640681 2.544107 6.712398 43 H 6.626490 5.172171 4.591007 5.264655 5.934587 44 H 11.149255 6.857874 4.780046 5.184270 7.047480 45 H 4.583032 6.842479 5.944163 7.049197 6.648321 46 H 4.597484 5.563514 4.416651 5.918957 3.817607 47 H 2.673820 8.957090 7.722189 9.092524 8.142420 48 H 2.673393 8.041896 6.640691 8.270248 6.066561 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984039 4.822245 0.000000 39 H 3.135894 4.673758 2.393824 0.000000 40 H 4.959348 6.179465 6.006798 4.954225 0.000000 41 H 4.506366 6.275445 4.730855 2.500942 4.303269 42 H 6.195835 7.016415 4.496494 5.224163 4.235924 43 H 6.849123 5.674703 6.556679 8.261455 9.376780 44 H 7.091946 8.242661 3.647378 4.458265 6.725797 45 H 7.970400 6.712478 7.409776 9.223443 11.207504 46 H 5.513961 4.973840 4.245127 5.854851 9.417197 47 H 9.700701 8.515428 8.758334 10.638167 13.290843 48 H 7.822151 7.236979 6.327112 7.911206 11.840855 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433255 7.588492 0.000000 44 H 5.407832 4.166997 9.274806 0.000000 45 H 11.589834 9.338837 2.280786 10.236472 0.000000 46 H 8.335076 7.938622 4.777870 7.403081 4.298962 47 H 13.105220 11.248161 4.715759 11.429795 2.459317 48 H 10.352232 10.139430 6.332183 8.998518 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0818480698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0275937249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 467. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1354 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 467. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001298 -0.000001761 -0.000001387 2 9 0.000000880 -0.000001247 0.000001113 3 9 -0.000000666 0.000000876 0.000002767 4 8 -0.000000568 0.000000751 0.000000570 5 7 0.000000250 -0.000000560 0.000002487 6 7 0.000000180 -0.000000170 -0.000001453 7 7 -0.000000113 0.000000271 0.000002616 8 7 0.000000282 -0.000000598 0.000004230 9 7 -0.000000832 0.000001267 -0.000003501 10 6 -0.000000036 0.000000040 0.000000608 11 6 0.000000169 -0.000000261 -0.000000659 12 6 0.000000543 -0.000000822 0.000001222 13 6 -0.000000179 0.000000263 0.000001194 14 6 -0.000000375 0.000000593 -0.000001284 15 6 0.000000496 -0.000000598 -0.000001149 16 6 0.000000216 -0.000000371 0.000001324 17 6 -0.000000844 0.000001125 0.000001515 18 6 0.000000550 -0.000000687 -0.000001939 19 6 0.000000071 -0.000000201 0.000001883 20 6 -0.000001004 0.000001343 0.000002069 21 6 0.000000528 -0.000000872 0.000003226 22 6 0.000001161 -0.000001578 -0.000001934 23 6 -0.000000551 0.000000661 0.000002290 24 6 0.000000288 -0.000000276 -0.000002234 25 6 -0.000000220 0.000000191 0.000003772 26 6 0.000000530 -0.000000753 -0.000002874 27 6 -0.000000410 0.000000568 -0.000001903 28 6 0.000000315 -0.000000348 -0.000003174 29 6 -0.000000670 0.000001000 -0.000002301 30 6 -0.000000278 0.000000546 -0.000002931 31 6 -0.000000624 0.000000950 -0.000003217 32 1 0.000000545 -0.000000756 -0.000000559 33 1 0.000000587 -0.000000815 0.000000897 34 1 0.000000966 -0.000001369 0.000001132 35 1 -0.000000764 0.000001082 -0.000001319 36 1 -0.000000587 0.000000845 -0.000000896 37 1 -0.000000211 0.000000356 -0.000002113 38 1 -0.000000628 0.000000842 0.000001331 39 1 -0.000001201 0.000001634 0.000001373 40 1 0.000000480 -0.000000716 0.000002053 41 1 -0.000001501 0.000002019 0.000002337 42 1 0.000001069 -0.000001554 0.000003127 43 1 0.000001580 -0.000002135 -0.000002276 44 1 -0.000000612 0.000000726 0.000004308 45 1 0.000001107 -0.000001428 -0.000003132 46 1 -0.000000661 0.000000961 -0.000001487 47 1 0.000000616 -0.000000722 -0.000003667 48 1 -0.000001172 0.000001685 -0.000002054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004308 RMS 0.000001495 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 0.000000022 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 DE= -6.68D-11 DEPred=-5.81D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00098 0.00231 0.00353 0.00375 0.00648 Eigenvalues --- 0.00696 0.01024 0.01256 0.01455 0.01540 Eigenvalues --- 0.01814 0.01900 0.01924 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02176 Eigenvalues --- 0.02185 0.02197 0.02206 0.02219 0.02223 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02434 Eigenvalues --- 0.02480 0.02512 0.02793 0.03532 0.04069 Eigenvalues --- 0.04902 0.05148 0.05433 0.05617 0.05648 Eigenvalues --- 0.05680 0.05935 0.06301 0.06715 0.06848 Eigenvalues --- 0.07875 0.08539 0.08695 0.09186 0.12698 Eigenvalues --- 0.14416 0.15051 0.15716 0.15968 0.15997 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16016 Eigenvalues --- 0.16074 0.16111 0.16302 0.16336 0.17273 Eigenvalues --- 0.17829 0.19900 0.20629 0.21923 0.22076 Eigenvalues --- 0.22566 0.22757 0.23188 0.23942 0.24205 Eigenvalues --- 0.24497 0.24682 0.24951 0.25002 0.25143 Eigenvalues --- 0.25322 0.25827 0.25900 0.26478 0.27450 Eigenvalues --- 0.27991 0.28740 0.30615 0.31940 0.32227 Eigenvalues --- 0.33020 0.33689 0.34272 0.34452 0.34459 Eigenvalues --- 0.34597 0.34672 0.34893 0.35274 0.35341 Eigenvalues --- 0.35362 0.35398 0.35465 0.35553 0.35581 Eigenvalues --- 0.35693 0.35921 0.35972 0.36170 0.36270 Eigenvalues --- 0.37222 0.40994 0.41688 0.42346 0.42784 Eigenvalues --- 0.43229 0.44609 0.44961 0.45588 0.46068 Eigenvalues --- 0.46546 0.46847 0.47288 0.47439 0.47759 Eigenvalues --- 0.49108 0.49202 0.49734 0.50072 0.52214 Eigenvalues --- 0.53141 0.53875 0.55491 0.56518 0.61360 Eigenvalues --- 0.63325 0.67357 1.26265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.81519101D-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: 0.79139 0.20861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 0.00000 2.53359 R10 2.45217 0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 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0.00000 2.04911 R32 2.59532 0.00000 -0.00000 0.00000 0.00000 2.59532 R33 2.77361 -0.00000 -0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 -0.00000 0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.294830D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631665 2.627291 2 9 0 -3.562808 -1.020817 1.750577 3 9 0 -6.953367 -0.906725 -1.482037 4 8 0 -0.769934 0.276677 -1.202639 5 7 0 -2.140122 1.986267 0.764631 6 7 0 1.556669 -1.067901 0.257500 7 7 0 -1.856159 2.696942 -0.348522 8 7 0 -3.727625 3.486276 0.631692 9 7 0 8.614655 0.925658 -1.746755 10 6 0 -1.498097 -0.215765 -0.101160 11 6 0 -0.872854 -1.581953 0.305563 12 6 0 -1.383131 0.793854 1.069025 13 6 0 -2.971802 -0.418679 -0.466374 14 6 0 -0.802203 -2.535792 -0.888267 15 6 0 0.489653 -1.405087 0.914493 16 6 0 -3.934390 -0.804875 0.467152 17 6 0 -3.417719 -0.206974 -1.772072 18 6 0 2.656360 -0.963613 1.077725 19 6 0 -5.274433 -0.975587 0.157822 20 6 0 -4.752168 -0.367026 -2.134497 21 6 0 -3.262372 2.458903 1.325612 22 6 0 2.412401 -1.232668 2.402216 23 6 0 -5.660132 -0.748951 -1.156838 24 6 0 3.943582 -0.572026 0.491250 25 6 0 -2.837001 3.584903 -0.382894 26 6 0 5.139965 -0.644361 1.221766 27 6 0 3.983787 -0.110289 -0.833665 28 6 0 6.343017 -0.258702 0.652418 29 6 0 5.181427 0.276527 -1.414917 30 6 0 6.368687 0.205247 -0.671819 31 6 0 7.606513 0.602117 -1.264225 32 1 0 -1.530515 -2.008504 1.069782 33 1 0 -0.332818 1.064117 1.200481 34 1 0 -1.767369 0.383368 2.001399 35 1 0 -0.134124 -2.134866 -1.651951 36 1 0 -1.794070 -2.674767 -1.326391 37 1 0 -0.424073 -3.510669 -0.569731 38 1 0 -0.986167 1.226187 -1.277050 39 1 0 -2.686425 0.085511 -2.517362 40 1 0 -5.988631 -1.272259 0.917202 41 1 0 -5.088469 -0.200729 -3.152153 42 1 0 -3.688685 2.036053 2.224229 43 1 0 3.095736 -1.208263 3.239751 44 1 0 -2.901182 4.328379 -1.165304 45 1 0 5.137404 -1.015786 2.241494 46 1 0 3.058513 -0.057320 -1.397274 47 1 0 7.264469 -0.319007 1.222510 48 1 0 5.205257 0.635457 -2.438909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455194 0.000000 3 F 8.771795 4.686011 0.000000 4 O 4.545110 4.266747 6.301852 0.000000 5 N 4.998327 3.469680 6.048491 2.944531 0.000000 6 N 2.562163 5.332968 8.687501 3.058264 4.821969 7 N 5.869317 4.597891 6.344509 2.786948 1.350853 8 N 7.094759 4.646823 5.845658 4.734367 2.188120 9 N 9.345099 12.818374 15.677723 9.422725 11.094917 10 C 3.815604 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373702 2.395782 3.814302 12 C 3.593664 2.916940 6.358255 2.409137 1.444832 13 C 4.998598 2.372074 4.137948 2.423598 2.826805 14 C 3.952773 4.108477 6.390871 2.830168 4.997110 15 C 1.749108 4.155616 7.835193 2.982807 4.294118 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233547 3.618350 3.615878 2.751170 3.588512 18 C 2.536676 6.255722 9.944972 4.298590 5.639687 19 C 6.555262 2.338499 2.347913 4.869243 4.354847 20 C 7.394852 4.115316 2.358444 4.140157 4.556941 21 C 5.884343 3.518425 5.730078 4.167302 1.340719 22 C 1.712462 6.014370 10.144519 5.039877 5.811083 23 C 7.506470 3.595239 1.342796 4.996804 4.854269 24 C 3.975644 7.624514 11.079231 5.080038 6.605380 25 C 7.016346 5.127490 6.190905 3.986114 2.087604 26 C 4.702530 8.726948 12.394678 6.453910 7.754279 27 C 4.966936 8.028603 10.985264 4.783696 6.667260 28 C 6.076924 9.995607 13.482198 7.370342 8.775884 29 C 6.285610 9.389628 12.192531 5.955146 7.828073 30 C 6.759393 10.295914 13.392911 7.158686 8.811087 31 C 8.183902 11.682324 14.639473 8.382993 10.051320 32 H 2.797332 2.359920 6.093686 3.311259 4.052521 33 H 3.240743 3.883606 7.410249 2.566344 2.075253 34 H 3.294172 2.293088 6.379125 3.357397 2.058598 35 H 4.400998 4.957235 6.931037 2.534102 5.181470 36 H 4.822338 3.915574 5.456055 3.126531 5.120289 37 H 3.893482 4.629779 7.088336 3.855410 5.911146 38 H 5.144754 4.566688 6.340253 0.976658 2.465319 39 H 6.427300 4.495255 4.501469 2.331947 3.831814 40 H 6.973472 2.577277 2.611642 5.841895 5.045026 41 H 8.347552 5.199707 2.601070 4.762170 5.368137 42 H 5.781550 3.095908 5.749304 4.833005 2.128604 43 H 2.449300 6.825613 11.107235 6.073161 6.614035 44 H 7.957849 6.128134 6.627733 4.578198 3.128794 45 H 4.435002 8.714053 12.651613 6.959106 8.009734 46 H 4.893674 7.394539 10.048205 3.847915 5.989649 47 H 6.780415 10.862841 14.484710 8.413549 9.693826 48 H 7.109546 9.857688 12.293334 6.112282 8.126620 6 7 8 9 10 6 N 0.000000 7 N 5.117490 0.000000 8 N 6.986009 2.255273 0.000000 9 N 7.603057 10.711230 12.827535 0.000000 10 C 3.191609 2.945039 4.383261 10.309150 0.000000 11 C 2.483776 4.438880 5.826065 10.025614 1.556542 12 C 3.573112 2.419698 3.596811 10.387575 1.549800 13 C 4.631688 3.311441 4.126220 11.734249 1.531784 14 C 3.005289 5.365039 6.865397 10.069551 2.546827 15 C 1.297635 4.891286 6.464584 8.861730 2.529266 16 C 5.501351 4.152961 4.299279 12.859808 2.570127 17 C 5.441038 3.591335 4.417490 12.085591 2.544990 18 C 1.375851 5.983032 7.794597 6.859177 4.382758 19 C 6.832453 5.042663 4.746092 14.147399 3.860714 20 C 6.783384 4.578698 4.852776 13.434780 3.840093 21 C 6.066495 2.199278 1.324191 12.363415 3.507448 22 C 2.315002 6.420981 7.943747 7.767901 4.753207 23 C 7.360999 5.195937 4.987040 14.384779 4.326809 24 C 2.449058 6.710317 8.679686 5.391720 5.485412 25 C 6.431409 1.323521 1.353633 11.835207 4.039445 26 C 3.734863 7.910490 9.800230 4.832240 6.782160 27 C 2.828173 6.497759 8.634143 4.832376 5.531613 28 C 4.870307 8.772925 10.744447 3.509854 7.877360 29 C 4.212285 7.518193 9.688257 3.509777 6.825274 30 C 5.063602 8.600067 10.695785 2.592074 7.898684 31 C 6.457958 9.734936 11.848020 1.163556 9.214965 32 H 3.327949 4.925327 5.933955 10.930081 2.141511 33 H 3.000813 2.717737 4.208930 9.421393 2.165697 34 H 4.024498 3.298884 3.917492 11.051205 2.202775 35 H 2.764633 5.292513 7.051632 9.269138 2.819277 36 H 4.039577 5.460342 6.747680 11.021857 2.763238 37 H 3.251886 6.374499 7.830334 10.137306 3.497068 38 H 3.752825 1.944780 4.033224 9.617001 1.929771 39 H 5.199429 3.494678 4.750352 11.358436 2.709414 40 H 7.576841 5.868044 5.276108 15.006114 4.724208 41 H 7.519014 5.167656 5.455583 13.820980 4.711640 42 H 6.404397 3.227069 2.154261 12.975896 3.908554 43 H 3.358906 7.255866 8.683256 7.738045 5.766285 44 H 7.142594 2.102568 2.149731 12.022108 4.873427 45 H 4.093973 8.330814 10.072178 5.636188 7.082227 46 H 2.452568 5.730606 7.919941 5.653237 4.740012 47 H 5.837042 9.733958 11.647119 3.491236 8.862580 48 H 4.846054 7.647420 9.866719 3.491030 7.150147 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060608 0.000000 15 C 1.502832 2.892497 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826726 4.486928 17 C 3.561386 3.634975 1.395890 3.611846 4.890876 18 C 3.665233 4.405254 5.861519 4.277678 2.217243 19 C 4.445605 4.370749 2.449873 4.850709 5.829383 20 C 4.741204 4.791723 2.440288 4.675345 6.152283 21 C 4.804041 2.523840 3.402370 5.991716 5.401585 22 C 3.912909 4.504470 6.154757 4.781118 2.437214 23 C 5.074499 5.062357 2.795164 5.183089 6.522330 24 C 4.924681 5.529315 6.983057 5.318075 3.578093 25 C 5.570300 3.465799 4.006720 6.469831 6.135946 26 C 6.154064 6.681510 8.288637 6.583244 4.722131 27 C 5.201019 5.765545 6.972103 5.365794 4.116009 28 C 7.344393 7.808637 9.383131 7.655914 5.970323 29 C 6.562646 7.037828 8.237608 6.632521 5.501520 30 C 7.522585 7.966661 9.363559 7.679962 6.298619 31 C 8.895733 9.289485 10.657361 8.983002 7.708786 32 H 1.094758 2.806231 2.639058 2.154629 2.114073 33 H 2.845032 1.092465 3.455623 4.188381 2.618247 34 H 2.745633 1.088787 2.860742 4.219384 3.077999 35 H 2.164092 4.188213 3.521832 1.091002 2.740129 36 H 2.169367 4.235354 2.686376 1.093191 3.442243 37 H 2.165061 4.704704 4.007744 1.093085 2.733366 38 H 3.225391 2.418380 2.702873 3.786486 3.728874 39 H 3.746783 3.881043 2.131243 3.616002 4.907849 40 H 5.161511 5.050001 3.426973 5.635182 6.479646 41 H 5.624499 5.704127 3.426542 5.380499 7.007391 42 H 4.969925 2.862365 3.712005 6.238684 5.569144 43 H 4.949628 5.364772 7.153589 5.830677 3.498176 44 H 6.419469 4.448547 4.798755 7.183265 6.978248 45 H 6.339683 6.867813 8.570199 6.883658 4.849131 46 H 4.547506 5.151246 6.112435 4.615955 3.709418 47 H 8.285641 8.720264 10.375139 8.627903 6.868229 48 H 7.027977 7.465758 8.477404 6.967846 6.135637 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620875 6.751910 0.000000 19 C 1.385836 2.786152 7.983974 0.000000 20 C 2.762074 1.392021 8.096948 2.428545 0.000000 21 C 3.441047 4.089827 6.841524 4.148234 4.709323 22 C 6.649003 7.243413 1.373384 8.011917 8.524210 23 C 2.370371 2.387607 8.614140 1.388690 1.387834 24 C 7.881449 7.710035 1.467730 9.232867 9.085848 25 C 4.604019 4.079875 7.280071 5.199184 4.727973 26 C 9.107092 9.076802 2.508179 10.473842 10.449675 27 C 8.054322 7.461384 2.478636 9.351279 8.836004 28 C 10.293577 10.057475 3.777463 11.650052 11.440357 29 C 9.370686 8.620131 3.758614 10.647362 9.980394 30 C 10.414942 9.856685 4.267143 11.732217 11.231222 31 C 11.754563 11.065543 5.695635 13.054890 12.427132 32 H 2.755086 3.857873 4.315297 3.989425 4.831242 33 H 4.123376 4.468598 3.614132 5.446751 5.718471 34 H 2.908920 4.160678 4.715603 4.188679 5.155361 35 H 4.549890 3.809619 4.075508 5.571533 4.968343 36 H 3.360694 2.987453 5.339864 4.147653 3.837844 37 H 4.551789 4.617570 4.323271 5.521048 5.573454 38 H 3.982395 2.865562 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524620 3.870443 2.149109 40 H 2.154275 3.869964 8.651989 1.083860 3.414844 41 H 3.846591 2.167041 8.857553 3.404544 1.084609 42 H 3.349412 4.590753 7.111405 3.981785 5.089625 43 H 7.567873 8.279255 2.219744 8.922565 9.548812 44 H 5.484772 4.604824 7.995164 5.959449 5.139291 45 H 9.246092 9.484357 2.740923 10.618364 10.833920 46 H 7.275687 6.488795 2.666217 8.526402 7.851507 47 H 11.234815 11.094558 4.655227 12.601139 12.476833 48 H 9.698087 8.689653 4.628241 10.916152 10.012389 21 22 23 24 25 21 C 0.000000 22 C 6.854912 0.000000 23 C 4.711915 8.835533 0.000000 24 C 7.861835 2.536287 9.745708 0.000000 25 C 2.089931 7.649970 5.229852 8.001280 0.000000 26 C 8.957694 3.029715 11.059421 1.403645 9.170256 27 C 7.985614 3.768277 9.670445 1.403645 7.770507 28 C 10.005102 4.411366 12.148636 2.425168 10.005894 29 C 9.141718 4.951331 10.893008 2.426062 8.735309 30 C 10.090886 5.212436 12.076350 2.799646 9.810721 31 C 11.326410 6.617252 13.335697 4.228164 10.896823 32 H 4.798177 4.233662 4.857783 5.688928 5.924810 33 H 3.247055 3.775661 6.101184 4.633310 3.890035 34 H 2.645670 4.499189 5.139087 5.984002 4.132650 35 H 6.305119 4.871860 5.718624 4.864510 6.452271 36 H 5.961845 5.803151 4.322494 6.375421 6.415712 37 H 6.876340 4.697589 5.948790 5.370075 7.496951 38 H 3.670769 5.579715 5.075586 5.537406 3.128681 39 H 4.553367 7.206793 3.374950 7.310341 4.101752 40 H 4.639058 8.531365 2.164118 9.965973 5.934227 41 H 5.518936 9.390365 2.146771 9.746291 5.202779 42 H 1.080768 6.923833 4.803589 8.249654 3.149825 43 H 7.585352 1.081207 9.808476 2.945828 8.443659 44 H 3.135293 8.478597 5.778508 8.579564 1.081222 45 H 9.136111 2.738340 11.322837 2.164599 9.573134 46 H 7.327965 4.029271 8.749340 2.148206 7.003703 47 H 10.887689 5.076322 13.148820 3.409846 10.947946 48 H 9.444432 5.892913 11.028008 3.411110 8.809332 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810234 6.134644 8.076417 7.513007 8.386374 33 H 5.733298 4.914271 6.827664 6.153658 7.010944 34 H 7.026757 6.430946 8.246839 7.743926 8.565817 35 H 6.188365 4.661082 7.126252 5.841754 6.980211 36 H 7.661364 6.340580 8.715805 7.574665 8.680643 37 H 6.510276 5.573282 7.606737 6.817538 7.743387 38 H 6.875501 5.165578 7.722997 6.241801 7.450000 39 H 8.704376 6.882215 9.575845 7.947010 9.242046 40 H 11.150456 10.191410 12.376064 11.515543 12.546367 41 H 11.133231 9.364261 12.048112 10.426722 11.729591 42 H 9.280874 8.533717 10.410166 9.747729 10.624956 43 H 2.927307 4.311253 4.259202 5.312311 5.292504 44 H 9.751220 8.198448 10.478580 9.044799 10.157471 45 H 1.085270 3.406958 2.133505 3.878319 3.390336 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149272 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785102 0.000000 33 H 8.325936 3.300388 0.000000 34 H 9.928837 2.577801 1.778433 0.000000 35 H 8.219421 3.061651 4.290611 4.728208 0.000000 36 H 9.955542 2.501002 4.743374 4.519633 1.775642 37 H 9.049179 2.483691 4.906185 4.855788 1.774290 38 H 8.615322 4.033257 2.567351 3.474024 3.487578 39 H 10.381802 4.311454 4.507715 4.620885 3.491883 40 H 13.896038 4.521077 6.125939 4.662150 6.451348 41 H 12.859682 5.809632 6.569740 6.158731 5.526032 42 H 11.908275 4.727461 3.640682 2.544107 6.712394 43 H 6.626492 5.172171 4.591004 5.264655 5.934588 44 H 11.149281 6.857873 4.780046 5.184270 7.047479 45 H 4.583032 6.842480 5.944159 7.049195 6.648328 46 H 4.597485 5.563512 4.416683 5.918980 3.817589 47 H 2.673820 8.957090 7.722194 9.092529 8.142422 48 H 2.673393 8.041894 6.640721 8.270271 6.066546 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984041 4.822246 0.000000 39 H 3.135897 4.673759 2.393824 0.000000 40 H 4.959343 6.179463 6.006798 4.954225 0.000000 41 H 4.506366 6.275445 4.730854 2.500942 4.303269 42 H 6.195829 7.016412 4.496493 5.224158 4.235917 43 H 6.849124 5.674705 6.556674 8.261452 9.376783 44 H 7.091946 8.242661 3.647378 4.458263 6.725795 45 H 7.970405 6.712484 7.409771 9.223441 11.207506 46 H 5.513948 4.973817 4.245148 5.854854 9.417203 47 H 9.700702 8.515427 8.758333 10.638165 13.290845 48 H 7.822139 7.236956 6.327132 7.911209 11.840861 41 42 43 44 45 41 H 0.000000 42 H 5.988996 0.000000 43 H 10.433253 7.588494 0.000000 44 H 5.407829 4.166997 9.274802 0.000000 45 H 11.589833 9.338836 2.280783 10.236466 0.000000 46 H 8.335076 7.938652 4.777872 7.403117 4.298962 47 H 13.105218 11.248170 4.715758 11.429799 2.459316 48 H 10.352232 10.139464 6.332185 8.998560 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865693 0.0627916 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0816621645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0274078082 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1123. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2811 2472. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001288 -0.000001761 -0.000001466 2 9 0.000000866 -0.000001230 0.000001051 3 9 -0.000000691 0.000000875 0.000002768 4 8 -0.000000584 0.000000792 0.000000548 5 7 0.000000364 -0.000000596 0.000002391 6 7 0.000000178 -0.000000144 -0.000001428 7 7 -0.000000210 0.000000181 0.000002703 8 7 0.000000261 -0.000000450 0.000004131 9 7 -0.000000864 0.000001283 -0.000003483 10 6 -0.000000017 0.000000010 0.000000647 11 6 0.000000167 -0.000000203 -0.000000596 12 6 0.000000504 -0.000000741 0.000001218 13 6 -0.000000201 0.000000258 0.000001165 14 6 -0.000000371 0.000000560 -0.000001289 15 6 0.000000448 -0.000000645 -0.000001115 16 6 0.000000238 -0.000000396 0.000001406 17 6 -0.000000860 0.000001117 0.000001521 18 6 0.000000532 -0.000000700 -0.000001907 19 6 0.000000103 -0.000000192 0.000001916 20 6 -0.000001012 0.000001337 0.000002077 21 6 0.000000639 -0.000000942 0.000003234 22 6 0.000001203 -0.000001587 -0.000001952 23 6 -0.000000532 0.000000683 0.000002221 24 6 0.000000267 -0.000000285 -0.000002250 25 6 -0.000000247 0.000000187 0.000003813 26 6 0.000000569 -0.000000773 -0.000002883 27 6 -0.000000418 0.000000597 -0.000001924 28 6 0.000000322 -0.000000412 -0.000003074 29 6 -0.000000777 0.000001021 -0.000002324 30 6 -0.000000370 0.000000519 -0.000002873 31 6 -0.000000432 0.000000991 -0.000003311 32 1 0.000000552 -0.000000752 -0.000000581 33 1 0.000000562 -0.000000818 0.000000899 34 1 0.000000967 -0.000001385 0.000001132 35 1 -0.000000752 0.000001086 -0.000001335 36 1 -0.000000589 0.000000847 -0.000000895 37 1 -0.000000213 0.000000361 -0.000002111 38 1 -0.000000608 0.000000826 0.000001322 39 1 -0.000001193 0.000001621 0.000001381 40 1 0.000000468 -0.000000713 0.000002059 41 1 -0.000001502 0.000002013 0.000002341 42 1 0.000001042 -0.000001554 0.000003175 43 1 0.000001586 -0.000002129 -0.000002274 44 1 -0.000000610 0.000000717 0.000004311 45 1 0.000001110 -0.000001446 -0.000003137 46 1 -0.000000649 0.000000980 -0.000001475 47 1 0.000000625 -0.000000730 -0.000003689 48 1 -0.000001160 0.000001718 -0.000002058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004311 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000027 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 2.09D-11 DEPred=-4.29D-12 R=-4.87D+00 Trust test=-4.87D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00260 0.00333 0.00375 0.00639 Eigenvalues --- 0.00695 0.01018 0.01214 0.01454 0.01540 Eigenvalues --- 0.01817 0.01895 0.01921 0.02048 0.02060 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02174 Eigenvalues --- 0.02184 0.02197 0.02207 0.02217 0.02222 Eigenvalues --- 0.02244 0.02252 0.02259 0.02267 0.02432 Eigenvalues --- 0.02477 0.02511 0.02793 0.03533 0.04063 Eigenvalues --- 0.04903 0.05117 0.05422 0.05617 0.05647 Eigenvalues --- 0.05681 0.05929 0.06296 0.06709 0.06867 Eigenvalues --- 0.07879 0.08506 0.08693 0.09177 0.12652 Eigenvalues --- 0.14055 0.15033 0.15603 0.15964 0.15996 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16015 Eigenvalues --- 0.16070 0.16112 0.16262 0.16330 0.17259 Eigenvalues --- 0.17790 0.19920 0.20589 0.21776 0.22064 Eigenvalues --- 0.22527 0.22748 0.23136 0.23956 0.24178 Eigenvalues --- 0.24457 0.24653 0.24949 0.25003 0.25144 Eigenvalues --- 0.25302 0.25812 0.25874 0.26467 0.27446 Eigenvalues --- 0.28017 0.28715 0.30615 0.31864 0.32114 Eigenvalues --- 0.32969 0.33697 0.34265 0.34450 0.34453 Eigenvalues --- 0.34599 0.34666 0.34897 0.35242 0.35341 Eigenvalues --- 0.35362 0.35379 0.35462 0.35551 0.35566 Eigenvalues --- 0.35696 0.35915 0.35960 0.36151 0.36247 Eigenvalues --- 0.37262 0.40975 0.41674 0.42326 0.42596 Eigenvalues --- 0.43227 0.44491 0.44966 0.45530 0.46018 Eigenvalues --- 0.46545 0.46644 0.47252 0.47435 0.47722 Eigenvalues --- 0.48843 0.49120 0.49710 0.49880 0.52215 Eigenvalues --- 0.53041 0.53817 0.55278 0.56479 0.61273 Eigenvalues --- 0.63323 0.67149 1.26321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.77956041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25048397D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 -0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 0.00000 0.00000 1.85967 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0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00610 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 0.00000 0.00000 -0.00001 -0.00001 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.681419D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631693 2.627290 2 9 0 -3.562801 -1.020791 1.750592 3 9 0 -6.953379 -0.906718 -1.482002 4 8 0 -0.769937 0.276643 -1.202661 5 7 0 -2.140096 1.986269 0.764597 6 7 0 1.556662 -1.067909 0.257503 7 7 0 -1.856133 2.696927 -0.348567 8 7 0 -3.727583 3.486295 0.631651 9 7 0 8.614635 0.925730 -1.746726 10 6 0 -1.498095 -0.215779 -0.101170 11 6 0 -0.872860 -1.581966 0.305567 12 6 0 -1.383114 0.793854 1.069002 13 6 0 -2.971804 -0.418687 -0.466372 14 6 0 -0.802215 -2.535819 -0.888252 15 6 0 0.489648 -1.405102 0.914495 16 6 0 -3.934389 -0.804863 0.467167 17 6 0 -3.417728 -0.206998 -1.772070 18 6 0 2.656354 -0.963626 1.077727 19 6 0 -5.274435 -0.975569 0.157847 20 6 0 -4.752180 -0.367046 -2.134484 21 6 0 -3.262335 2.458925 1.325581 22 6 0 2.412399 -1.232692 2.402216 23 6 0 -5.660141 -0.748949 -1.156814 24 6 0 3.943573 -0.572025 0.491255 25 6 0 -2.836965 3.584899 -0.382942 26 6 0 5.139967 -0.644435 1.221745 27 6 0 3.983763 -0.110199 -0.833629 28 6 0 6.343017 -0.258758 0.652404 29 6 0 5.181401 0.276636 -1.414875 30 6 0 6.368673 0.205283 -0.671801 31 6 0 7.606496 0.602172 -1.264201 32 1 0 -1.530524 -2.008505 1.069791 33 1 0 -0.332797 1.064109 1.200448 34 1 0 -1.767349 0.383382 2.001382 35 1 0 -0.134133 -2.134905 -1.651940 36 1 0 -1.794083 -2.674792 -1.326376 37 1 0 -0.424092 -3.510695 -0.569705 38 1 0 -0.986160 1.226154 -1.277080 39 1 0 -2.686436 0.085471 -2.517368 40 1 0 -5.988631 -1.272225 0.917236 41 1 0 -5.088487 -0.200760 -3.152140 42 1 0 -3.688648 2.036091 2.224206 43 1 0 3.095736 -1.208287 3.239750 44 1 0 -2.901143 4.328366 -1.165362 45 1 0 5.137416 -1.015936 2.241447 46 1 0 3.058482 -0.057175 -1.397219 47 1 0 7.264478 -0.319121 1.222475 48 1 0 5.205220 0.635636 -2.438842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455190 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545127 4.266747 6.301852 0.000000 5 N 4.998346 3.469680 6.048494 2.944531 0.000000 6 N 2.562163 5.332957 8.687500 3.058261 4.821946 7 N 5.869338 4.597892 6.344514 2.786947 1.350853 8 N 7.094777 4.646828 5.845670 4.734368 2.188120 9 N 9.345097 12.818350 15.677723 9.422712 11.094851 10 C 3.815614 2.887919 5.669587 1.409248 2.451680 11 C 2.840207 3.104641 6.373702 2.395783 3.814302 12 C 3.593682 2.916939 6.358256 2.409138 1.444832 13 C 4.998602 2.372074 4.137949 2.423598 2.826807 14 C 3.952763 4.108484 6.390878 2.830166 4.997110 15 C 1.749107 4.155610 7.835192 2.982813 4.294114 16 C 5.235373 1.353471 3.594987 3.737879 3.331421 17 C 6.233552 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255710 9.944970 4.298594 5.639669 19 C 6.555258 2.338499 2.347913 4.869243 4.354850 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884359 3.518428 5.730086 4.167303 1.340719 22 C 1.712463 6.014360 10.144516 5.039890 5.811086 23 C 7.506467 3.595239 1.342797 4.996803 4.854272 24 C 3.975643 7.624498 11.079230 5.080036 6.605347 25 C 7.016366 5.127493 6.190915 3.986114 2.087605 26 C 4.702530 8.726941 12.394679 6.453921 7.754283 27 C 4.966933 8.028575 10.985259 4.783670 6.667170 28 C 6.076923 9.995596 13.482199 7.370349 8.775873 29 C 6.285607 9.389599 12.192528 5.955121 7.827980 30 C 6.759391 10.295893 13.392910 7.158677 8.811032 31 C 8.183900 11.682302 14.639473 8.382982 10.051259 32 H 2.797329 2.359920 6.093681 3.311259 4.052523 33 H 3.240768 3.883605 7.410250 2.566345 2.075253 34 H 3.294185 2.293086 6.379125 3.357398 2.058598 35 H 4.400990 4.957241 6.931049 2.534100 5.181468 36 H 4.822330 3.915586 5.456065 3.126524 5.120291 37 H 3.893465 4.629784 7.088341 3.855409 5.911146 38 H 5.144772 4.566688 6.340256 0.976658 2.465317 39 H 6.427307 4.495255 4.501470 2.331946 3.831816 40 H 6.973466 2.577276 2.611643 5.841894 5.045027 41 H 8.347554 5.199707 2.601070 4.762169 5.368141 42 H 5.781564 3.095912 5.749311 4.833006 2.128604 43 H 2.449301 6.825603 11.107231 6.073176 6.614038 44 H 7.957870 6.128137 6.627744 4.578197 3.128794 45 H 4.435003 8.714054 12.651613 6.959128 8.009775 46 H 4.893671 7.394502 10.048198 3.847867 5.989518 47 H 6.780416 10.862836 14.484713 8.413563 9.693837 48 H 7.109542 9.857652 12.293329 6.112243 8.126493 6 7 8 9 10 6 N 0.000000 7 N 5.117468 0.000000 8 N 6.985986 2.255273 0.000000 9 N 7.603059 10.711160 12.827451 0.000000 10 C 3.191600 2.945039 4.383263 10.309132 0.000000 11 C 2.483776 4.438879 5.826066 10.025617 1.556541 12 C 3.573090 2.419698 3.596812 10.387525 1.549800 13 C 4.631683 3.311443 4.126227 11.734237 1.531784 14 C 3.005298 5.365038 6.865402 10.069576 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152963 4.299286 12.859793 2.570127 17 C 5.441038 3.591340 4.417499 12.085589 2.544990 18 C 1.375851 5.983018 7.794578 6.859176 4.382753 19 C 6.832448 5.042666 4.746102 14.147389 3.860714 20 C 6.783384 4.578703 4.852787 13.434782 3.840093 21 C 6.066472 2.199278 1.324192 12.363340 3.507450 22 C 2.315002 6.420987 7.943747 7.767897 4.753211 23 C 7.360997 5.195941 4.987052 14.384776 4.326809 24 C 2.449058 6.710286 8.679649 5.391720 5.485402 25 C 6.431388 1.323521 1.353633 11.835127 4.039446 26 C 3.734859 7.910499 9.800234 4.832241 6.782162 27 C 2.828179 6.497663 8.634042 4.832376 5.531584 28 C 4.870305 8.772917 10.744433 3.509855 7.877358 29 C 4.212289 7.518092 9.688147 3.509778 6.825245 30 C 5.063602 8.600011 10.695719 2.592075 7.898668 31 C 6.457960 9.734872 11.847943 1.163556 9.214948 32 H 3.327950 4.925328 5.933959 10.930084 2.141511 33 H 3.000783 2.717737 4.208929 9.421333 2.165697 34 H 4.024476 3.298884 3.917493 11.051155 2.202775 35 H 2.764641 5.292511 7.051636 9.269164 2.819277 36 H 4.039584 5.460341 6.747687 11.021880 2.763237 37 H 3.251902 6.374498 7.830338 10.137348 3.497068 38 H 3.752814 1.944778 4.033224 9.616968 1.929771 39 H 5.199430 3.494682 4.750359 11.358438 2.709413 40 H 7.576836 5.868046 5.276117 15.006101 4.724208 41 H 7.519017 5.167662 5.455595 13.820988 4.711640 42 H 6.404374 3.227070 2.154261 12.975822 3.908556 43 H 3.358906 7.255875 8.683257 7.738037 5.766290 44 H 7.142573 2.102568 2.149731 12.022024 4.873429 45 H 4.093963 8.330861 10.072226 5.636190 7.082239 46 H 2.452580 5.730461 7.919796 5.653237 4.739968 47 H 5.837038 9.733974 11.647131 3.491236 8.862584 48 H 4.846062 7.647279 9.866567 3.491030 7.150109 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060612 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486925 17 C 3.561386 3.634976 1.395890 3.611849 4.890877 18 C 3.665233 4.405237 5.861516 4.277682 2.217242 19 C 4.445605 4.370749 2.449873 4.850717 5.829380 20 C 4.741203 4.791724 2.440288 4.675350 6.152284 21 C 4.804042 2.523840 3.402375 5.991720 5.401581 22 C 3.912909 4.504472 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183095 6.522328 24 C 4.924682 5.529286 6.983051 5.318085 3.578093 25 C 5.570301 3.465799 4.006726 6.469833 6.135944 26 C 6.154059 6.681511 8.288639 6.583233 4.722127 27 C 5.201025 5.765473 6.972085 5.365837 4.116012 28 C 7.344390 7.808626 9.383130 7.655911 5.970321 29 C 6.562652 7.037756 8.237590 6.632563 5.501523 30 C 7.522586 7.966618 9.363549 7.679982 6.298619 31 C 8.895736 9.289438 10.657351 8.983026 7.708787 32 H 1.094758 2.806233 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618241 34 H 2.745632 1.088787 2.860741 4.219384 3.077992 35 H 2.164092 4.188210 3.521840 1.091002 2.740128 36 H 2.169367 4.235355 2.686381 1.093191 3.442244 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881044 2.131243 3.616002 4.907851 40 H 5.161511 5.050000 3.426973 5.635190 6.479642 41 H 5.624498 5.704129 3.426542 5.380503 7.007392 42 H 4.969927 2.862366 3.712009 6.238689 5.569139 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419470 4.448547 4.798760 7.183267 6.978247 45 H 6.339672 6.867843 8.570206 6.883623 4.849123 46 H 4.547518 5.151142 6.112407 4.616027 3.709425 47 H 8.285636 8.720269 10.375142 8.627888 6.868225 48 H 7.027987 7.465664 8.477379 6.967907 6.135642 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751912 0.000000 19 C 1.385837 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096950 2.428545 0.000000 21 C 3.441053 4.089833 6.841504 4.148241 4.709331 22 C 6.648998 7.243417 1.373384 8.011912 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881439 7.710035 1.467730 9.232859 9.085849 25 C 4.604024 4.079883 7.280055 5.199191 4.727982 26 C 9.107089 9.076808 2.508178 10.473840 10.449680 27 C 8.054301 7.461375 2.478636 9.351264 8.836001 28 C 10.293572 10.057480 3.777462 11.650048 11.440362 29 C 9.370665 8.620123 3.758613 10.647347 9.980391 30 C 10.414928 9.856684 4.267142 11.732208 11.231223 31 C 11.754549 11.065542 5.695634 13.054880 12.427134 32 H 2.755083 3.857868 4.315296 3.989420 4.831236 33 H 4.123375 4.468599 3.614111 5.446751 5.718472 34 H 2.908919 4.160678 4.715583 4.188679 5.155361 35 H 4.549898 3.809627 4.075511 5.571544 4.968354 36 H 3.360705 2.987453 5.339868 4.147665 3.837847 37 H 4.551794 4.617571 4.323279 5.521054 5.573457 38 H 3.982397 2.865565 4.858824 5.029504 4.178078 39 H 3.355225 1.084341 6.524625 3.870443 2.149109 40 H 2.154275 3.869964 8.651980 1.083860 3.414844 41 H 3.846591 2.167041 8.857556 3.404544 1.084609 42 H 3.349417 4.590759 7.111383 3.981791 5.089631 43 H 7.567868 8.279259 2.219743 8.922558 9.548815 44 H 5.484778 4.604832 7.995149 5.959457 5.139302 45 H 9.246095 9.484365 2.740921 10.618365 10.833925 46 H 7.275659 6.488780 2.666218 8.526382 7.851498 47 H 11.234814 11.094566 4.655227 12.601139 12.476840 48 H 9.698061 8.689641 4.628241 10.916133 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854910 0.000000 23 C 4.711922 8.835531 0.000000 24 C 7.861798 2.536286 9.745705 0.000000 25 C 2.089931 7.649975 5.229861 8.001246 0.000000 26 C 8.957696 3.029717 11.059422 1.403645 9.170264 27 C 7.985520 3.768272 9.670437 1.403644 7.770406 28 C 10.005087 4.411366 12.148637 2.425168 10.005884 29 C 9.141618 4.951326 10.893001 2.426062 8.735199 30 C 10.090825 5.212433 12.076347 2.799646 9.810658 31 C 11.326341 6.617249 13.335694 4.228164 10.896750 32 H 4.798180 4.233660 4.857777 5.688929 5.924812 33 H 3.247055 3.775665 6.101185 4.633274 3.890034 34 H 2.645670 4.499184 5.139086 5.983971 4.132650 35 H 6.305121 4.871857 5.718636 4.864521 6.452272 36 H 5.961853 5.803149 4.322503 6.375430 6.415715 37 H 6.876344 4.697584 5.948795 5.370094 7.496953 38 H 3.670769 5.579727 5.075589 5.537394 3.128680 39 H 4.553372 7.206801 3.374950 7.310345 4.101759 40 H 4.639064 8.531356 2.164118 9.965963 5.934233 41 H 5.518944 9.390370 2.146771 9.746295 5.202790 42 H 1.080768 6.923828 4.803595 8.249617 3.149825 43 H 7.585351 1.081207 9.808473 2.945824 8.443665 44 H 3.135294 8.478603 5.778518 8.579531 1.081223 45 H 9.136153 2.738348 11.322840 2.164599 9.573184 46 H 7.327832 4.029264 8.749328 2.148207 7.003553 47 H 10.887698 5.076324 13.148823 3.409846 10.947962 48 H 9.444297 5.892906 11.027998 3.411110 8.809178 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717220 3.717130 2.451724 2.451481 1.428518 32 H 6.810229 6.134651 8.076415 7.513014 8.386376 33 H 5.733300 4.914180 6.827652 6.153569 7.010891 34 H 7.026753 6.430879 8.246825 7.743858 8.565773 35 H 6.188352 4.661130 7.126247 5.841800 6.980231 36 H 7.661352 6.340619 8.715801 7.574704 8.680661 37 H 6.510261 5.573349 7.606734 6.817605 7.743421 38 H 6.875512 5.165523 7.722999 6.241746 7.449973 39 H 8.704385 6.882211 9.575854 7.947006 9.242049 40 H 11.150450 10.191393 12.376057 11.515526 12.546355 41 H 11.133238 9.364263 12.048120 10.426725 11.729597 42 H 9.280872 8.533628 10.410149 9.747634 10.624896 43 H 2.927312 4.311242 4.259202 5.312300 5.292497 44 H 9.751230 8.198344 10.478572 9.044684 10.157406 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325879 3.300391 0.000000 34 H 9.928790 2.577804 1.778433 0.000000 35 H 8.219444 3.061651 4.290603 4.728205 0.000000 36 H 9.955563 2.501003 4.743371 4.519636 1.775642 37 H 9.049218 2.483690 4.906181 4.855787 1.774291 38 H 8.615292 4.033257 2.567350 3.474023 3.487577 39 H 10.381804 4.311448 4.507716 4.620885 3.491889 40 H 13.896025 4.521073 6.125938 4.662149 6.451359 41 H 12.859689 5.809626 6.569741 6.158731 5.526042 42 H 11.908206 4.727465 3.640682 2.544108 6.712398 43 H 6.626484 5.172170 4.591010 5.264651 5.934585 44 H 11.149205 6.857875 4.780045 5.184270 7.047480 45 H 4.583033 6.842469 5.944199 7.049220 6.648291 46 H 4.597485 5.563524 4.416551 5.918887 3.817674 47 H 2.673820 8.957085 7.722201 9.092529 8.142405 48 H 2.673393 8.041905 6.640606 8.270184 6.066613 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135891 4.673758 2.393828 0.000000 40 H 4.959357 6.179470 6.006800 4.954225 0.000000 41 H 4.506367 6.275446 4.730858 2.500942 4.303269 42 H 6.195839 7.016417 4.496492 5.224162 4.235923 43 H 6.849121 5.674700 6.556686 8.261461 9.376773 44 H 7.091948 8.242662 3.647377 4.458271 6.725802 45 H 7.970372 6.712434 7.409803 9.223453 11.207504 46 H 5.514011 4.973922 4.245055 5.854841 9.417181 47 H 9.700688 8.515407 8.758349 10.638177 13.290841 48 H 7.822196 7.237050 6.327052 7.911200 11.840840 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433258 7.588490 0.000000 44 H 5.407841 4.166997 9.274810 0.000000 45 H 11.589839 9.338874 2.280804 10.236520 0.000000 46 H 8.335074 7.938529 4.777858 7.402963 4.298962 47 H 13.105228 11.248175 4.715763 11.429818 2.459318 48 H 10.352234 10.139338 6.332170 8.998396 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0823545825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0281002292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2207 2173. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 917. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2298 1773. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001293 -0.000001765 -0.000001358 2 9 0.000000879 -0.000001245 0.000001105 3 9 -0.000000548 0.000000887 0.000002805 4 8 -0.000000538 0.000000716 0.000000751 5 7 0.000000505 -0.000000632 0.000002361 6 7 0.000000115 -0.000000167 -0.000001410 7 7 -0.000000203 0.000000223 0.000002724 8 7 0.000000281 -0.000000615 0.000004211 9 7 -0.000000837 0.000001282 -0.000003515 10 6 0.000000015 0.000000111 0.000000467 11 6 0.000000156 -0.000000259 -0.000000639 12 6 0.000000484 -0.000000706 0.000001250 13 6 -0.000000221 0.000000244 0.000001213 14 6 -0.000000378 0.000000554 -0.000001349 15 6 0.000000494 -0.000000596 -0.000001176 16 6 0.000000151 -0.000000379 0.000001299 17 6 -0.000000861 0.000001123 0.000001511 18 6 0.000000478 -0.000000717 -0.000001910 19 6 0.000000268 -0.000000203 0.000002044 20 6 -0.000000944 0.000001360 0.000002077 21 6 0.000000420 -0.000000788 0.000003187 22 6 0.000001213 -0.000001567 -0.000001987 23 6 -0.000000775 0.000000659 0.000002126 24 6 0.000000281 -0.000000295 -0.000002195 25 6 -0.000000244 0.000000218 0.000003806 26 6 0.000000638 -0.000000722 -0.000002841 27 6 -0.000000339 0.000000617 -0.000002129 28 6 0.000000323 -0.000000365 -0.000003139 29 6 -0.000000710 0.000000975 -0.000002257 30 6 -0.000000314 0.000000554 -0.000002963 31 6 -0.000000656 0.000000907 -0.000003151 32 1 0.000000584 -0.000000771 -0.000000593 33 1 0.000000581 -0.000000840 0.000000903 34 1 0.000000965 -0.000001367 0.000001124 35 1 -0.000000755 0.000001081 -0.000001328 36 1 -0.000000576 0.000000856 -0.000000878 37 1 -0.000000221 0.000000372 -0.000002102 38 1 -0.000000673 0.000000824 0.000001300 39 1 -0.000001200 0.000001634 0.000001377 40 1 0.000000435 -0.000000722 0.000002038 41 1 -0.000001516 0.000002020 0.000002325 42 1 0.000001086 -0.000001557 0.000003157 43 1 0.000001567 -0.000002159 -0.000002244 44 1 -0.000000603 0.000000710 0.000004322 45 1 0.000001116 -0.000001401 -0.000003130 46 1 -0.000000654 0.000000945 -0.000001456 47 1 0.000000602 -0.000000714 -0.000003674 48 1 -0.000001167 0.000001682 -0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004322 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000037 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -9.32D-11 DEPred=-1.68D-11 R= 5.54D+00 Trust test= 5.54D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00109 0.00225 0.00356 0.00375 0.00649 Eigenvalues --- 0.00694 0.01026 0.01258 0.01450 0.01540 Eigenvalues --- 0.01815 0.01900 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02220 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02434 Eigenvalues --- 0.02480 0.02512 0.02793 0.03531 0.04069 Eigenvalues --- 0.04902 0.05148 0.05437 0.05620 0.05648 Eigenvalues --- 0.05680 0.05931 0.06296 0.06714 0.06863 Eigenvalues --- 0.07878 0.08537 0.08707 0.09186 0.12677 Eigenvalues --- 0.14421 0.15031 0.15658 0.15968 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16068 0.16111 0.16297 0.16334 0.17257 Eigenvalues --- 0.17818 0.19941 0.20623 0.21871 0.22072 Eigenvalues --- 0.22558 0.22758 0.23184 0.23972 0.24199 Eigenvalues --- 0.24500 0.24688 0.24951 0.25002 0.25152 Eigenvalues --- 0.25315 0.25824 0.25897 0.26480 0.27446 Eigenvalues --- 0.28007 0.28724 0.30637 0.31945 0.32217 Eigenvalues --- 0.33005 0.33703 0.34269 0.34452 0.34461 Eigenvalues --- 0.34606 0.34673 0.34891 0.35271 0.35341 Eigenvalues --- 0.35362 0.35399 0.35468 0.35552 0.35582 Eigenvalues --- 0.35707 0.35922 0.35973 0.36176 0.36276 Eigenvalues --- 0.37281 0.41038 0.41669 0.42340 0.42663 Eigenvalues --- 0.43237 0.44583 0.44978 0.45572 0.46100 Eigenvalues --- 0.46550 0.46820 0.47345 0.47444 0.47784 Eigenvalues --- 0.49111 0.49238 0.49728 0.50083 0.52237 Eigenvalues --- 0.53103 0.53872 0.55464 0.56536 0.61330 Eigenvalues --- 0.63334 0.67276 1.26374 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.19495185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42141 0.57859 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 -0.00000 0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 -0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 -0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 -0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 -0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 -0.00000 0.00000 -0.00000 2.65024 R50 2.05099 0.00000 -0.00000 0.00000 0.00000 2.05099 R51 2.69951 -0.00000 -0.00000 0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 -0.00000 0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 -0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 0.00000 0.00000 2.09169 A4 1.91271 -0.00000 -0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 -0.00000 -0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 0.00000 -0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 -0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92270 -0.00000 0.00000 0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 -0.00000 0.00000 1.90974 A14 1.91526 -0.00000 -0.00000 0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 0.00000 -0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 0.00000 -0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 0.00000 0.00000 1.90170 A23 1.88248 -0.00000 -0.00000 0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 0.00000 -0.00000 0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 0.00000 2.10629 A29 2.03463 0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 -0.00000 -0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 -0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 -0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 -0.00000 -0.00000 -0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 0.00000 0.00000 -0.00000 0.00000 2.15531 A42 2.13215 0.00000 -0.00000 0.00000 0.00000 2.13215 A43 2.05825 -0.00000 0.00000 -0.00000 0.00000 2.05825 A44 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A45 2.00216 -0.00000 -0.00000 0.00000 -0.00000 2.00216 A46 2.07486 -0.00000 -0.00000 0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 -0.00000 0.00000 2.20608 A48 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 -0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 0.00000 0.00000 0.00000 0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 0.00000 2.12222 A53 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 -0.00000 -0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 0.00000 0.00000 -0.00000 0.00000 1.92150 A58 2.10880 -0.00000 -0.00000 -0.00000 -0.00000 2.10880 A59 2.25282 0.00000 0.00000 0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 -0.00000 0.00000 2.06870 A61 2.08497 0.00000 0.00000 0.00000 0.00000 2.08497 A62 2.12951 -0.00000 -0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 -0.00000 0.00000 -0.00000 2.07578 A66 2.00342 0.00000 0.00000 0.00000 0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 -0.00000 -0.00000 0.00000 0.00000 2.15727 A69 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09976 0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 -0.00000 -0.00000 -0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 0.00000 2.10866 A73 2.07383 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0.00291 -0.00000 -0.00000 0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 -0.00000 0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 -0.00000 0.00000 -0.00000 0.00082 D82 -3.14083 -0.00000 -0.00000 0.00000 0.00000 -3.14083 D83 3.13574 0.00000 -0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 -0.00000 0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 -0.00000 -0.00000 0.00292 D86 -3.12650 -0.00000 -0.00000 -0.00000 -0.00000 -3.12650 D87 3.13058 0.00000 0.00000 -0.00000 0.00000 3.13058 D88 0.00116 -0.00000 -0.00000 -0.00000 -0.00000 0.00116 D89 -2.96827 -0.00000 -0.00004 -0.00000 -0.00004 -2.96831 D90 0.17533 -0.00000 -0.00004 -0.00000 -0.00004 0.17529 D91 0.18778 -0.00000 -0.00004 -0.00000 -0.00004 0.18774 D92 -2.95181 -0.00000 -0.00004 -0.00000 -0.00004 -2.95185 D93 -3.14080 0.00000 0.00000 -0.00000 0.00000 -3.14080 D94 0.00072 0.00000 -0.00000 0.00000 0.00000 0.00072 D95 -0.00157 0.00000 -0.00000 0.00000 0.00000 -0.00157 D96 3.13995 0.00000 -0.00000 0.00000 0.00000 3.13995 D97 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D115 3.13883 0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 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=-2.228582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631681 2.627289 2 9 0 -3.562805 -1.020803 1.750585 3 9 0 -6.953373 -0.906720 -1.482019 4 8 0 -0.769935 0.276661 -1.202650 5 7 0 -2.140109 1.986267 0.764616 6 7 0 1.556665 -1.067905 0.257501 7 7 0 -1.856147 2.696934 -0.348543 8 7 0 -3.727605 3.486285 0.631675 9 7 0 8.614645 0.925693 -1.746741 10 6 0 -1.498096 -0.215772 -0.101165 11 6 0 -0.872857 -1.581960 0.305564 12 6 0 -1.383122 0.793854 1.069014 13 6 0 -2.971803 -0.418682 -0.466373 14 6 0 -0.802209 -2.535804 -0.888261 15 6 0 0.489650 -1.405095 0.914493 16 6 0 -3.934390 -0.804868 0.467159 17 6 0 -3.417724 -0.206985 -1.772071 18 6 0 2.656357 -0.963621 1.077726 19 6 0 -5.274434 -0.975577 0.157834 20 6 0 -4.752174 -0.367035 -2.134491 21 6 0 -3.262353 2.458913 1.325599 22 6 0 2.412400 -1.232682 2.402215 23 6 0 -5.660137 -0.748948 -1.156826 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836985 3.584901 -0.382916 26 6 0 5.139965 -0.644391 1.221758 27 6 0 3.983776 -0.110251 -0.833650 28 6 0 6.343016 -0.258724 0.652413 29 6 0 5.181416 0.276574 -1.414899 30 6 0 6.368680 0.205265 -0.671810 31 6 0 7.606505 0.602144 -1.264213 32 1 0 -1.530519 -2.008505 1.069785 33 1 0 -0.332807 1.064113 1.200465 34 1 0 -1.767358 0.383374 2.001391 35 1 0 -0.134127 -2.134884 -1.651947 36 1 0 -1.794076 -2.674777 -1.326386 37 1 0 -0.424082 -3.510682 -0.569720 38 1 0 -0.986164 1.226171 -1.277065 39 1 0 -2.686430 0.085492 -2.517365 40 1 0 -5.988631 -1.272241 0.917219 41 1 0 -5.088477 -0.200744 -3.152147 42 1 0 -3.688665 2.036071 2.224221 43 1 0 3.095736 -1.208279 3.239750 44 1 0 -2.901165 4.328372 -1.165331 45 1 0 5.137408 -1.015849 2.241475 46 1 0 3.058500 -0.057260 -1.397251 47 1 0 7.264471 -0.319052 1.222496 48 1 0 5.205240 0.635534 -2.438880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545118 4.266747 6.301852 0.000000 5 N 4.998337 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332963 8.687500 3.058263 4.821958 7 N 5.869328 4.597890 6.344510 2.786948 1.350853 8 N 7.094768 4.646823 5.845663 4.734368 2.188120 9 N 9.345098 12.818362 15.677723 9.422718 11.094885 10 C 3.815609 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593673 2.916939 6.358256 2.409137 1.444832 13 C 4.998600 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108482 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233549 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255716 9.944971 4.298592 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556943 21 C 5.884351 3.518425 5.730082 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039884 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624506 11.079230 5.080037 6.605364 25 C 7.016357 5.127490 6.190908 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453915 7.754278 27 C 4.966935 8.028590 10.985262 4.783684 6.667220 28 C 6.076924 9.995601 13.482198 7.370344 8.775876 29 C 6.285608 9.389615 12.192530 5.955134 7.828031 30 C 6.759392 10.295904 13.392910 7.158681 8.811060 31 C 8.183901 11.682313 14.639472 8.382988 10.051290 32 H 2.797331 2.359921 6.093683 3.311259 4.052522 33 H 3.240756 3.883606 7.410249 2.566344 2.075253 34 H 3.294178 2.293087 6.379125 3.357397 2.058598 35 H 4.400993 4.957239 6.931044 2.534101 5.181469 36 H 4.822334 3.915581 5.456060 3.126526 5.120290 37 H 3.893473 4.629783 7.088338 3.855409 5.911146 38 H 5.144764 4.566687 6.340254 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331946 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368139 42 H 5.781556 3.095909 5.749309 4.833006 2.128604 43 H 2.449300 6.825608 11.107233 6.073169 6.614037 44 H 7.957860 6.128132 6.627735 4.578198 3.128794 45 H 4.435002 8.714052 12.651613 6.959115 8.009749 46 H 4.893673 7.394522 10.048202 3.847894 5.989591 47 H 6.780416 10.862838 14.484711 8.413555 9.693828 48 H 7.109544 9.857671 12.293332 6.112265 8.126563 6 7 8 9 10 6 N 0.000000 7 N 5.117479 0.000000 8 N 6.985998 2.255273 0.000000 9 N 7.603058 10.711197 12.827495 0.000000 10 C 3.191605 2.945039 4.383262 10.309141 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573101 2.419698 3.596811 10.387550 1.549800 13 C 4.631685 3.311441 4.126223 11.734243 1.531784 14 C 3.005293 5.365038 6.865399 10.069562 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152960 4.299281 12.859800 2.570127 17 C 5.441038 3.591337 4.417495 12.085590 2.544990 18 C 1.375851 5.983026 7.794588 6.859177 4.382755 19 C 6.832451 5.042662 4.746095 14.147394 3.860714 20 C 6.783384 4.578699 4.852782 13.434781 3.840093 21 C 6.066483 2.199278 1.324191 12.363378 3.507449 22 C 2.315002 6.420985 7.943747 7.767899 4.753209 23 C 7.360998 5.195937 4.987045 14.384777 4.326810 24 C 2.449058 6.710303 8.679668 5.391720 5.485407 25 C 6.431399 1.323521 1.353633 11.835169 4.039445 26 C 3.734862 7.910493 9.800229 4.832241 6.782160 27 C 2.828176 6.497717 8.634098 4.832376 5.531600 28 C 4.870306 8.772919 10.744437 3.509855 7.877358 29 C 4.212286 7.518148 9.688207 3.509777 6.825260 30 C 5.063602 8.600041 10.695753 2.592075 7.898676 31 C 6.457959 9.734906 11.847983 1.163556 9.214957 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000798 2.717738 4.208930 9.421363 2.165697 34 H 4.024487 3.298884 3.917493 11.051180 2.202775 35 H 2.764636 5.292512 7.051634 9.269149 2.819278 36 H 4.039580 5.460340 6.747683 11.021867 2.763237 37 H 3.251894 6.374498 7.830336 10.137327 3.497068 38 H 3.752820 1.944779 4.033224 9.616986 1.929771 39 H 5.199429 3.494680 4.750357 11.358437 2.709413 40 H 7.576839 5.868043 5.276110 15.006108 4.724208 41 H 7.519015 5.167658 5.455590 13.820983 4.711640 42 H 6.404385 3.227069 2.154261 12.975859 3.908556 43 H 3.358906 7.255873 8.683258 7.738042 5.766288 44 H 7.142584 2.102568 2.149731 12.022069 4.873428 45 H 4.093969 8.330833 10.072195 5.636189 7.082231 46 H 2.452573 5.730544 7.919878 5.653237 4.739993 47 H 5.837041 9.733963 11.647120 3.491236 8.862581 48 H 4.846057 7.647357 9.866651 3.491030 7.150130 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561386 3.634975 1.395890 3.611847 4.890876 18 C 3.665233 4.405245 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829382 20 C 4.741203 4.791724 2.440288 4.675347 6.152284 21 C 4.804042 2.523840 3.402373 5.991718 5.401583 22 C 3.912909 4.504471 6.154757 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529300 6.983054 5.318080 3.578093 25 C 5.570301 3.465799 4.006722 6.469831 6.135946 26 C 6.154062 6.681508 8.288638 6.583240 4.722130 27 C 5.201021 5.765512 6.972095 5.365812 4.116010 28 C 7.344392 7.808629 9.383130 7.655914 5.970322 29 C 6.562648 7.037795 8.237600 6.632539 5.501521 30 C 7.522585 7.966639 9.363554 7.679971 6.298619 31 C 8.895734 9.289462 10.657356 8.983013 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050000 3.426973 5.635187 6.479645 41 H 5.624498 5.704128 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712008 6.238687 5.569141 43 H 4.949628 5.364774 7.153589 5.830675 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339678 6.867824 8.570201 6.883645 4.849128 46 H 4.547510 5.151200 6.112422 4.615985 3.709421 47 H 8.285639 8.720263 10.375139 8.627898 6.868228 48 H 7.027981 7.465715 8.477393 6.967873 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089831 6.841514 4.148237 4.709328 22 C 6.649001 7.243415 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604019 4.079878 7.280064 5.199185 4.727976 26 C 9.107090 9.076804 2.508179 10.473840 10.449677 27 C 8.054313 7.461380 2.478636 9.351272 8.836003 28 C 10.293574 10.057477 3.777463 11.650049 11.440359 29 C 9.370676 8.620127 3.758614 10.647355 9.980393 30 C 10.414935 9.856684 4.267143 11.732212 11.231222 31 C 11.754556 11.065542 5.695635 13.054885 12.427133 32 H 2.755085 3.857870 4.315297 3.989423 4.831239 33 H 4.123375 4.468598 3.614121 5.446751 5.718471 34 H 2.908919 4.160679 4.715592 4.188679 5.155362 35 H 4.549895 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147660 3.837845 37 H 4.551791 4.617569 4.323275 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590758 7.111393 3.981789 5.089630 43 H 7.567871 8.279257 2.219744 8.922561 9.548814 44 H 5.484773 4.604827 7.995158 5.959450 5.139295 45 H 9.246093 9.484360 2.740922 10.618363 10.833922 46 H 7.275675 6.488788 2.666217 8.526393 7.851503 47 H 11.234814 11.094561 4.655227 12.601138 12.476836 48 H 9.698075 8.689648 4.628241 10.916143 10.012387 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861817 2.536287 9.745706 0.000000 25 C 2.089931 7.649974 5.229854 8.001265 0.000000 26 C 8.957691 3.029716 11.059421 1.403645 9.170257 27 C 7.985572 3.768275 9.670441 1.403645 7.770463 28 C 10.005091 4.411366 12.148636 2.425168 10.005887 29 C 9.141672 4.951329 10.893005 2.426062 8.735260 30 C 10.090856 5.212435 12.076349 2.799646 9.810691 31 C 11.326376 6.617251 13.335695 4.228164 10.896789 32 H 4.798178 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775663 6.101185 4.633292 3.890035 34 H 2.645670 4.499186 5.139087 5.983986 4.132650 35 H 6.305121 4.871858 5.718631 4.864515 6.452272 36 H 5.961849 5.803150 4.322498 6.375425 6.415712 37 H 6.876342 4.697587 5.948792 5.370085 7.496952 38 H 3.670770 5.579722 5.075586 5.537401 3.128681 39 H 4.553372 7.206797 3.374950 7.310343 4.101756 40 H 4.639060 8.531360 2.164118 9.965968 5.934227 41 H 5.518942 9.390367 2.146771 9.746293 5.202784 42 H 1.080768 6.923830 4.803594 8.249635 3.149825 43 H 7.585352 1.081207 9.808475 2.945826 8.443663 44 H 3.135294 8.478602 5.778510 8.579550 1.081222 45 H 9.136125 2.738343 11.322838 2.164599 9.573153 46 H 7.327907 4.029268 8.749335 2.148206 7.003638 47 H 10.887688 5.076323 13.148821 3.409846 10.947950 48 H 9.444371 5.892910 11.028004 3.411110 8.809264 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733296 4.914229 6.827655 6.153617 7.010918 34 H 7.026752 6.430915 8.246830 7.743894 8.565795 35 H 6.188360 4.661103 7.126250 5.841773 6.980220 36 H 7.661360 6.340596 8.715804 7.574681 8.680651 37 H 6.510272 5.573312 7.606738 6.817569 7.743404 38 H 6.875506 5.165554 7.722997 6.241776 7.449988 39 H 8.704380 6.882213 9.575849 7.947008 9.242047 40 H 11.150453 10.191402 12.376061 11.515535 12.546361 41 H 11.133234 9.364262 12.048116 10.426724 11.729594 42 H 9.280869 8.533676 10.410154 9.747685 10.624925 43 H 2.927309 4.311249 4.259202 5.312307 5.292502 44 H 9.751223 8.198403 10.478575 9.044748 10.157441 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325907 3.300390 0.000000 34 H 9.928813 2.577803 1.778433 0.000000 35 H 8.219431 3.061651 4.290607 4.728207 0.000000 36 H 9.955552 2.501003 4.743373 4.519635 1.775642 37 H 9.049198 2.483690 4.906183 4.855787 1.774291 38 H 8.615308 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311450 4.507716 4.620886 3.491886 40 H 13.896032 4.521076 6.125939 4.662150 6.451355 41 H 12.859685 5.809628 6.569741 6.158732 5.526037 42 H 11.908240 4.727463 3.640681 2.544107 6.712397 43 H 6.626489 5.172170 4.591008 5.264653 5.934586 44 H 11.149246 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842476 5.944173 7.049203 6.648312 46 H 4.597485 5.563517 4.416624 5.918938 3.817625 47 H 2.673820 8.957089 7.722194 9.092526 8.142415 48 H 2.673393 8.041899 6.640669 8.270231 6.066575 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984038 4.822245 0.000000 39 H 3.135891 4.673757 2.393825 0.000000 40 H 4.959351 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730856 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224163 4.235921 43 H 6.849122 5.674702 6.556681 8.261456 9.376778 44 H 7.091945 8.242661 3.647378 4.458267 6.725795 45 H 7.970392 6.712465 7.409785 9.223446 11.207504 46 H 5.513974 4.973862 4.245108 5.854848 9.417193 47 H 9.700697 8.515421 8.758339 10.638170 13.290843 48 H 7.822163 7.236998 6.327097 7.911205 11.840852 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433256 7.588491 0.000000 44 H 5.407833 4.166997 9.274808 0.000000 45 H 11.589836 9.338848 2.280791 10.236488 0.000000 46 H 8.335076 7.938597 4.777866 7.403051 4.298962 47 H 13.105222 11.248167 4.715760 11.429805 2.459317 48 H 10.352233 10.139407 6.332179 8.998488 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820078363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277534810 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2118 1087. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 264 162. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001300 -0.000001753 -0.000001477 2 9 0.000000865 -0.000001233 0.000001039 3 9 -0.000000679 0.000000876 0.000002767 4 8 -0.000000578 0.000000795 0.000000596 5 7 0.000000498 -0.000000490 0.000002152 6 7 0.000000144 -0.000000159 -0.000001430 7 7 -0.000000362 0.000000184 0.000002872 8 7 0.000000150 -0.000000325 0.000004087 9 7 -0.000000758 0.000001313 -0.000003532 10 6 -0.000000024 0.000000061 0.000000614 11 6 0.000000234 -0.000000229 -0.000000599 12 6 0.000000486 -0.000000708 0.000001244 13 6 -0.000000178 0.000000248 0.000001172 14 6 -0.000000385 0.000000563 -0.000001268 15 6 0.000000364 -0.000000651 -0.000001111 16 6 0.000000253 -0.000000401 0.000001459 17 6 -0.000000867 0.000001122 0.000001484 18 6 0.000000673 -0.000000690 -0.000001805 19 6 0.000000061 -0.000000194 0.000001876 20 6 -0.000001034 0.000001334 0.000002082 21 6 0.000000658 -0.000001071 0.000003320 22 6 0.000001177 -0.000001574 -0.000002028 23 6 -0.000000508 0.000000684 0.000002234 24 6 0.000000192 -0.000000292 -0.000002276 25 6 -0.000000040 0.000000076 0.000003743 26 6 0.000000611 -0.000000759 -0.000002902 27 6 -0.000000337 0.000000617 -0.000001943 28 6 0.000000355 -0.000000324 -0.000003322 29 6 -0.000000598 0.000001015 -0.000002214 30 6 -0.000000213 0.000000561 -0.000002936 31 6 -0.000000910 0.000000841 -0.000003081 32 1 0.000000554 -0.000000749 -0.000000583 33 1 0.000000554 -0.000000836 0.000000899 34 1 0.000000963 -0.000001384 0.000001139 35 1 -0.000000748 0.000001091 -0.000001344 36 1 -0.000000597 0.000000842 -0.000000905 37 1 -0.000000212 0.000000355 -0.000002119 38 1 -0.000000624 0.000000810 0.000001318 39 1 -0.000001199 0.000001627 0.000001374 40 1 0.000000472 -0.000000713 0.000002063 41 1 -0.000001492 0.000002015 0.000002350 42 1 0.000001008 -0.000001575 0.000003229 43 1 0.000001581 -0.000002136 -0.000002267 44 1 -0.000000641 0.000000735 0.000004327 45 1 0.000001109 -0.000001464 -0.000003107 46 1 -0.000000667 0.000000986 -0.000001485 47 1 0.000000576 -0.000000750 -0.000003680 48 1 -0.000001187 0.000001707 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004327 RMS 0.000001497 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 0.000000040 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= 2.14D-11 DEPred=-2.23D-11 R=-9.59D-01 Trust test=-9.59D-01 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00273 0.00325 0.00369 0.00634 Eigenvalues --- 0.00697 0.01019 0.01213 0.01460 0.01540 Eigenvalues --- 0.01816 0.01898 0.01921 0.02047 0.02060 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02174 Eigenvalues --- 0.02184 0.02197 0.02207 0.02218 0.02222 Eigenvalues --- 0.02244 0.02253 0.02260 0.02267 0.02435 Eigenvalues --- 0.02476 0.02511 0.02793 0.03543 0.04058 Eigenvalues --- 0.04901 0.05104 0.05423 0.05615 0.05647 Eigenvalues --- 0.05681 0.05933 0.06289 0.06706 0.06883 Eigenvalues --- 0.07877 0.08504 0.08706 0.09175 0.12604 Eigenvalues --- 0.13873 0.15010 0.15571 0.15964 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16015 Eigenvalues --- 0.16065 0.16109 0.16247 0.16331 0.17260 Eigenvalues --- 0.17775 0.19961 0.20610 0.21717 0.22059 Eigenvalues --- 0.22510 0.22748 0.23075 0.23921 0.24180 Eigenvalues --- 0.24436 0.24671 0.24953 0.25004 0.25152 Eigenvalues --- 0.25301 0.25796 0.25860 0.26440 0.27420 Eigenvalues --- 0.28024 0.28723 0.30630 0.31867 0.32064 Eigenvalues --- 0.32952 0.33664 0.34259 0.34443 0.34452 Eigenvalues --- 0.34579 0.34659 0.34898 0.35196 0.35338 Eigenvalues --- 0.35362 0.35371 0.35459 0.35551 0.35559 Eigenvalues --- 0.35703 0.35915 0.35966 0.36131 0.36249 Eigenvalues --- 0.37223 0.40703 0.41657 0.42311 0.42625 Eigenvalues --- 0.43234 0.44467 0.44941 0.45502 0.45898 Eigenvalues --- 0.46512 0.46576 0.47190 0.47432 0.47700 Eigenvalues --- 0.48721 0.49116 0.49718 0.49807 0.52216 Eigenvalues --- 0.52927 0.53792 0.55155 0.56477 0.61166 Eigenvalues --- 0.63302 0.67026 1.26236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.58038096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54948 0.45052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 -0.00000 0.00000 0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 0.00000 -0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 -0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 -0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 -0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 -0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 -0.00000 0.00000 0.00000 2.89074 R20 2.83994 -0.00000 -0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 -0.00000 0.00000 2.05751 R24 2.63696 0.00000 -0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 -0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 -0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 -0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 -0.00000 0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 -0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 -0.00000 0.00000 0.00000 2.04820 R36 2.62263 -0.00000 -0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 -0.00000 0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 -0.00000 0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 -0.00000 0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 -0.00000 0.00000 2.04321 R43 2.61863 -0.00000 0.00000 -0.00000 0.00000 2.61863 R44 2.05086 0.00000 0.00000 -0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 0.00000 0.00000 -0.00000 0.00000 2.04980 R47 2.65203 -0.00000 -0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 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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=-8.718437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762350 -1.631682 2.627291 2 9 0 -3.562804 -1.020798 1.750587 3 9 0 -6.953373 -0.906723 -1.482016 4 8 0 -0.769935 0.276657 -1.202652 5 7 0 -2.140107 1.986269 0.764610 6 7 0 1.556665 -1.067904 0.257503 7 7 0 -1.856145 2.696933 -0.348551 8 7 0 -3.727603 3.486287 0.631665 9 7 0 8.614642 0.925701 -1.746738 10 6 0 -1.498096 -0.215773 -0.101165 11 6 0 -0.872857 -1.581960 0.305567 12 6 0 -1.383121 0.793856 1.069011 13 6 0 -2.971803 -0.418684 -0.466373 14 6 0 -0.802210 -2.535807 -0.888256 15 6 0 0.489650 -1.405095 0.914496 16 6 0 -3.934390 -0.804866 0.467162 17 6 0 -3.417724 -0.206990 -1.772071 18 6 0 2.656357 -0.963621 1.077727 19 6 0 -5.274434 -0.975575 0.157837 20 6 0 -4.752174 -0.367041 -2.134490 21 6 0 -3.262351 2.458917 1.325592 22 6 0 2.412401 -1.232683 2.402217 23 6 0 -5.660137 -0.748951 -1.156824 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836982 3.584900 -0.382926 26 6 0 5.139968 -0.644413 1.221751 27 6 0 3.983772 -0.110228 -0.833641 28 6 0 6.343019 -0.258743 0.652407 29 6 0 5.181411 0.276599 -1.414889 30 6 0 6.368679 0.205269 -0.671808 31 6 0 7.606503 0.602150 -1.264210 32 1 0 -1.530520 -2.008503 1.069789 33 1 0 -0.332806 1.064115 1.200461 34 1 0 -1.767357 0.383379 2.001389 35 1 0 -0.134128 -2.134889 -1.651942 36 1 0 -1.794077 -2.674781 -1.326380 37 1 0 -0.424084 -3.510684 -0.569713 38 1 0 -0.986164 1.226167 -1.277069 39 1 0 -2.686430 0.085484 -2.517366 40 1 0 -5.988631 -1.272236 0.917223 41 1 0 -5.088478 -0.200752 -3.152146 42 1 0 -3.688664 2.036077 2.224214 43 1 0 3.095737 -1.208279 3.239751 44 1 0 -2.901162 4.328369 -1.165343 45 1 0 5.137414 -1.015890 2.241461 46 1 0 3.058493 -0.057221 -1.397236 47 1 0 7.264477 -0.319089 1.222484 48 1 0 5.205232 0.635578 -2.438864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545120 4.266747 6.301852 0.000000 5 N 4.998341 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821956 7 N 5.869332 4.597890 6.344511 2.786947 1.350853 8 N 7.094773 4.646822 5.845663 4.734367 2.188120 9 N 9.345097 12.818360 15.677722 9.422716 11.094878 10 C 3.815611 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593677 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108483 6.390874 2.830166 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255716 9.944971 4.298592 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884355 3.518424 5.730082 4.167302 1.340719 22 C 1.712463 6.014366 10.144518 5.039886 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624505 11.079230 5.080037 6.605362 25 C 7.016361 5.127489 6.190909 3.986114 2.087605 26 C 4.702530 8.726946 12.394679 6.453918 7.754287 27 C 4.966934 8.028585 10.985260 4.783678 6.667203 28 C 6.076924 9.995602 13.482199 7.370347 8.775882 29 C 6.285608 9.389610 12.192528 5.955129 7.828015 30 C 6.759391 10.295902 13.392910 7.158680 8.811055 31 C 8.183900 11.682311 14.639472 8.382986 10.051284 32 H 2.797331 2.359921 6.093682 3.311259 4.052522 33 H 3.240760 3.883605 7.410250 2.566344 2.075253 34 H 3.294182 2.293086 6.379126 3.357397 2.058598 35 H 4.400992 4.957240 6.931044 2.534101 5.181469 36 H 4.822333 3.915582 5.456060 3.126526 5.120289 37 H 3.893471 4.629783 7.088337 3.855409 5.911146 38 H 5.144767 4.566687 6.340254 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831816 40 H 6.973470 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781561 3.095908 5.749308 4.833006 2.128604 43 H 2.449301 6.825608 11.107234 6.073170 6.614040 44 H 7.957864 6.128132 6.627736 4.578197 3.128794 45 H 4.435003 8.714056 12.651614 6.959121 8.009766 46 H 4.893672 7.394515 10.048199 3.847882 5.989563 47 H 6.780416 10.862840 14.484712 8.413559 9.693839 48 H 7.109543 9.857665 12.293329 6.112256 8.126538 6 7 8 9 10 6 N 0.000000 7 N 5.117477 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711189 12.827486 0.000000 10 C 3.191604 2.945039 4.383262 10.309139 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573099 2.419698 3.596811 10.387545 1.549800 13 C 4.631685 3.311441 4.126223 11.734241 1.531784 14 C 3.005294 5.365038 6.865399 10.069565 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152961 4.299281 12.859798 2.570127 17 C 5.441037 3.591338 4.417495 12.085589 2.544990 18 C 1.375851 5.983026 7.794588 6.859176 4.382755 19 C 6.832450 5.042663 4.746095 14.147392 3.860714 20 C 6.783383 4.578700 4.852781 13.434780 3.840093 21 C 6.066481 2.199277 1.324191 12.363371 3.507449 22 C 2.315002 6.420988 7.943751 7.767898 4.753211 23 C 7.360997 5.195939 4.987045 14.384776 4.326810 24 C 2.449058 6.710301 8.679666 5.391720 5.485406 25 C 6.431397 1.323521 1.353633 11.835160 4.039445 26 C 3.734860 7.910502 9.800239 4.832240 6.782163 27 C 2.828177 6.497699 8.634080 4.832376 5.531594 28 C 4.870306 8.772926 10.744445 3.509854 7.877360 29 C 4.212288 7.518130 9.688188 3.509777 6.825255 30 C 5.063602 8.600035 10.695747 2.592074 7.898674 31 C 6.457959 9.734899 11.847976 1.163556 9.214955 32 H 3.327949 4.925328 5.933957 10.930082 2.141511 33 H 3.000796 2.717737 4.208930 9.421357 2.165697 34 H 4.024485 3.298884 3.917493 11.051175 2.202775 35 H 2.764637 5.292512 7.051634 9.269152 2.819278 36 H 4.039580 5.460340 6.747682 11.021870 2.763237 37 H 3.251896 6.374498 7.830335 10.137331 3.497067 38 H 3.752819 1.944779 4.033224 9.616982 1.929771 39 H 5.199429 3.494681 4.750357 11.358436 2.709413 40 H 7.576838 5.868044 5.276110 15.006106 4.724208 41 H 7.519015 5.167659 5.455590 13.820983 4.711640 42 H 6.404383 3.227070 2.154261 12.975852 3.908555 43 H 3.358906 7.255876 8.683262 7.738040 5.766289 44 H 7.142582 2.102568 2.149731 12.022060 4.873427 45 H 4.093966 8.330851 10.072217 5.636189 7.082236 46 H 2.452576 5.730512 7.919847 5.653237 4.739983 47 H 5.837039 9.733975 11.647135 3.491236 8.862584 48 H 4.846059 7.647329 9.866622 3.491029 7.150122 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405245 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402372 5.991718 5.401583 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529299 6.983054 5.318080 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135946 26 C 6.154060 6.681514 8.288639 6.583235 4.722129 27 C 5.201023 5.765500 6.972091 5.365821 4.116011 28 C 7.344390 7.808633 9.383131 7.655910 5.970321 29 C 6.562650 7.037783 8.237596 6.632548 5.501522 30 C 7.522585 7.966635 9.363552 7.679973 6.298619 31 C 8.895734 9.289457 10.657354 8.983016 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745633 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728876 39 H 3.746781 3.881044 2.131243 3.616000 4.907849 40 H 5.161511 5.050000 3.426973 5.635187 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712007 6.238687 5.569141 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339675 6.867837 8.570205 6.883633 4.849126 46 H 4.547514 5.151178 6.112416 4.616002 3.709423 47 H 8.285637 8.720272 10.375142 8.627890 6.868227 48 H 7.027983 7.465697 8.477387 6.967886 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441048 4.089830 6.841514 4.148236 4.709328 22 C 6.649001 7.243416 1.373384 8.011915 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232862 9.085848 25 C 4.604019 4.079879 7.280064 5.199186 4.727977 26 C 9.107092 9.076806 2.508178 10.473841 10.449678 27 C 8.054309 7.461377 2.478636 9.351269 8.836001 28 C 10.293575 10.057478 3.777463 11.650050 11.440360 29 C 9.370672 8.620125 3.758613 10.647352 9.980391 30 C 10.414934 9.856683 4.267142 11.732211 11.231222 31 C 11.754554 11.065541 5.695634 13.054883 12.427132 32 H 2.755085 3.857870 4.315296 3.989422 4.831238 33 H 4.123375 4.468599 3.614121 5.446751 5.718472 34 H 2.908919 4.160679 4.715592 4.188679 5.155362 35 H 4.549896 3.809623 4.075508 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147660 3.837844 37 H 4.551792 4.617569 4.323275 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349413 4.590757 7.111393 3.981787 5.089629 43 H 7.567871 8.279258 2.219743 8.922562 9.548814 44 H 5.484773 4.604827 7.995158 5.959451 5.139296 45 H 9.246096 9.484363 2.740921 10.618366 10.833923 46 H 7.275669 6.488784 2.666217 8.526388 7.851500 47 H 11.234816 11.094563 4.655227 12.601140 12.476837 48 H 9.698070 8.689644 4.628241 10.916139 10.012384 21 22 23 24 25 21 C 0.000000 22 C 6.854914 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861815 2.536286 9.745706 0.000000 25 C 2.089931 7.649977 5.229855 8.001262 0.000000 26 C 8.957701 3.029717 11.059422 1.403645 9.170267 27 C 7.985555 3.768274 9.670439 1.403645 7.770444 28 C 10.005098 4.411366 12.148637 2.425168 10.005894 29 C 9.141655 4.951328 10.893003 2.426062 8.735240 30 C 10.090851 5.212434 12.076348 2.799646 9.810685 31 C 11.326369 6.617250 13.335694 4.228164 10.896781 32 H 4.798178 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633290 3.890035 34 H 2.645670 4.499188 5.139087 5.983984 4.132650 35 H 6.305120 4.871857 5.718631 4.864515 6.452272 36 H 5.961848 5.803149 4.322498 6.375425 6.415712 37 H 6.876342 4.697585 5.948792 5.370087 7.496951 38 H 3.670769 5.579724 5.075586 5.537400 3.128680 39 H 4.553371 7.206798 3.374950 7.310342 4.101757 40 H 4.639059 8.531361 2.164118 9.965967 5.934227 41 H 5.518941 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923833 4.803593 8.249633 3.149825 43 H 7.585356 1.081207 9.808475 2.945826 8.443667 44 H 3.135294 8.478604 5.778511 8.579547 1.081222 45 H 9.136145 2.738345 11.322840 2.164599 9.573174 46 H 7.327879 4.029266 8.749331 2.148207 7.003605 47 H 10.887702 5.076324 13.148822 3.409846 10.947965 48 H 9.444346 5.892908 11.028001 3.411110 8.809233 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134648 8.076415 7.513011 8.386375 33 H 5.733304 4.914213 6.827661 6.153602 7.010913 34 H 7.026758 6.430904 8.246834 7.743883 8.565791 35 H 6.188354 4.661112 7.126246 5.841783 6.980222 36 H 7.661354 6.340604 8.715800 7.574689 8.680653 37 H 6.510264 5.573326 7.606733 6.817581 7.743408 38 H 6.875511 5.165543 7.723001 6.241766 7.449985 39 H 8.704381 6.882211 9.575850 7.947006 9.242047 40 H 11.150454 10.191399 12.376061 11.515532 12.546360 41 H 11.133235 9.364261 12.048116 10.426723 11.729594 42 H 9.280878 8.533661 10.410160 9.747669 10.624921 43 H 2.927311 4.311246 4.259202 5.312304 5.292500 44 H 9.751233 8.198383 10.478583 9.044727 10.157435 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325902 3.300390 0.000000 34 H 9.928809 2.577803 1.778433 0.000000 35 H 8.219434 3.061651 4.290606 4.728207 0.000000 36 H 9.955554 2.501003 4.743372 4.519635 1.775642 37 H 9.049202 2.483690 4.906183 4.855788 1.774291 38 H 8.615305 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491886 40 H 13.896030 4.521075 6.125939 4.662150 6.451356 41 H 12.859685 5.809627 6.569741 6.158732 5.526037 42 H 11.908234 4.727463 3.640682 2.544107 6.712397 43 H 6.626487 5.172171 4.591011 5.264655 5.934585 44 H 11.149238 6.857873 4.780046 5.184270 7.047479 45 H 4.583032 6.842473 5.944190 7.049215 6.648301 46 H 4.597484 5.563520 4.416597 5.918919 3.817644 47 H 2.673820 8.957087 7.722204 9.092534 8.142408 48 H 2.673393 8.041901 6.640647 8.270215 6.066589 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135890 4.673756 2.393826 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195834 7.016414 4.496493 5.224162 4.235919 43 H 6.849121 5.674700 6.556684 8.261457 9.376779 44 H 7.091945 8.242660 3.647377 4.458267 6.725796 45 H 7.970381 6.712448 7.409795 9.223448 11.207506 46 H 5.513989 4.973887 4.245087 5.854844 9.417188 47 H 9.700690 8.515411 8.758347 10.638172 13.290844 48 H 7.822176 7.237018 6.327081 7.911201 11.840847 41 42 43 44 45 41 H 0.000000 42 H 5.989001 0.000000 43 H 10.433256 7.588495 0.000000 44 H 5.407835 4.166997 9.274812 0.000000 45 H 11.589837 9.338867 2.280798 10.236509 0.000000 46 H 8.335073 7.938571 4.777863 7.403017 4.298962 47 H 13.105223 11.248180 4.715762 11.429820 2.459318 48 H 10.352231 10.139383 6.332175 8.998455 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820911390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278367769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2598. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2598. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3366 452. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000001769 -0.000001378 2 9 0.000000864 -0.000001237 0.000001052 3 9 -0.000000717 0.000000871 0.000002751 4 8 -0.000000557 0.000000775 0.000000604 5 7 0.000000265 -0.000000569 0.000002482 6 7 0.000000115 -0.000000172 -0.000001408 7 7 -0.000000114 0.000000184 0.000002653 8 7 0.000000345 -0.000000590 0.000004174 9 7 -0.000000892 0.000001265 -0.000003468 10 6 -0.000000077 0.000000011 0.000000571 11 6 0.000000156 -0.000000209 -0.000000626 12 6 0.000000546 -0.000000797 0.000001207 13 6 -0.000000245 0.000000256 0.000001192 14 6 -0.000000386 0.000000568 -0.000001270 15 6 0.000000566 -0.000000603 -0.000001213 16 6 0.000000280 -0.000000375 0.000001347 17 6 -0.000000803 0.000001118 0.000001566 18 6 0.000000491 -0.000000703 -0.000001917 19 6 0.000000099 -0.000000199 0.000001912 20 6 -0.000001005 0.000001349 0.000002045 21 6 0.000000574 -0.000000874 0.000003208 22 6 0.000001173 -0.000001592 -0.000001946 23 6 -0.000000521 0.000000671 0.000002284 24 6 0.000000251 -0.000000290 -0.000002241 25 6 -0.000000329 0.000000267 0.000003816 26 6 0.000000635 -0.000000756 -0.000002864 27 6 -0.000000396 0.000000614 -0.000001985 28 6 0.000000305 -0.000000355 -0.000003192 29 6 -0.000000680 0.000000997 -0.000002285 30 6 -0.000000336 0.000000515 -0.000002874 31 6 -0.000000505 0.000000976 -0.000003277 32 1 0.000000553 -0.000000750 -0.000000572 33 1 0.000000584 -0.000000812 0.000000901 34 1 0.000000957 -0.000001375 0.000001139 35 1 -0.000000753 0.000001089 -0.000001332 36 1 -0.000000586 0.000000842 -0.000000899 37 1 -0.000000210 0.000000360 -0.000002120 38 1 -0.000000626 0.000000834 0.000001315 39 1 -0.000001210 0.000001632 0.000001373 40 1 0.000000471 -0.000000717 0.000002056 41 1 -0.000001504 0.000002022 0.000002334 42 1 0.000001073 -0.000001548 0.000003127 43 1 0.000001587 -0.000002131 -0.000002253 44 1 -0.000000606 0.000000712 0.000004322 45 1 0.000001097 -0.000001422 -0.000003106 46 1 -0.000000660 0.000000950 -0.000001485 47 1 0.000000601 -0.000000714 -0.000003664 48 1 -0.000001174 0.000001681 -0.000002056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004322 RMS 0.000001495 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 0.000000022 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= -4.32D-11 DEPred=-8.72D-12 R= 4.96D+00 Trust test= 4.96D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00122 0.00234 0.00346 0.00371 0.00647 Eigenvalues --- 0.00694 0.01022 0.01252 0.01456 0.01540 Eigenvalues --- 0.01816 0.01900 0.01926 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02206 0.02221 0.02223 Eigenvalues --- 0.02244 0.02253 0.02262 0.02267 0.02432 Eigenvalues --- 0.02475 0.02511 0.02793 0.03536 0.04063 Eigenvalues --- 0.04899 0.05112 0.05435 0.05620 0.05648 Eigenvalues --- 0.05680 0.05937 0.06290 0.06711 0.06867 Eigenvalues --- 0.07870 0.08539 0.08713 0.09189 0.12654 Eigenvalues --- 0.14370 0.15018 0.15613 0.15969 0.15998 Eigenvalues --- 0.16000 0.16003 0.16006 0.16007 0.16015 Eigenvalues --- 0.16067 0.16109 0.16288 0.16328 0.17256 Eigenvalues --- 0.17830 0.19921 0.20655 0.21801 0.22069 Eigenvalues --- 0.22552 0.22757 0.23165 0.23926 0.24191 Eigenvalues --- 0.24461 0.24704 0.24958 0.25003 0.25159 Eigenvalues --- 0.25317 0.25824 0.25923 0.26459 0.27457 Eigenvalues --- 0.28004 0.28703 0.30642 0.31974 0.32203 Eigenvalues --- 0.32982 0.33678 0.34264 0.34452 0.34459 Eigenvalues --- 0.34596 0.34669 0.34889 0.35246 0.35340 Eigenvalues --- 0.35363 0.35391 0.35464 0.35552 0.35576 Eigenvalues --- 0.35704 0.35924 0.35976 0.36154 0.36271 Eigenvalues --- 0.37221 0.41109 0.41702 0.42325 0.42638 Eigenvalues --- 0.43244 0.44604 0.44988 0.45551 0.46014 Eigenvalues --- 0.46547 0.46763 0.47279 0.47438 0.47756 Eigenvalues --- 0.49117 0.49134 0.49752 0.49971 0.52216 Eigenvalues --- 0.53083 0.53834 0.55427 0.56527 0.61237 Eigenvalues --- 0.63326 0.67207 1.26347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-9.15485195D-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: 0.63545 0.36455 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 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0.00000 0.00000 0.00000 3.13995 D97 3.13901 0.00000 -0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 -0.00000 -0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 0.00000 -0.00000 0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 -0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 0.00000 -0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 -0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 0.00000 0.00000 -0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 0.00000 -0.00442 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 -0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 -0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 -0.00000 -0.00000 -3.13962 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 -0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.084365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631683 2.627290 2 9 0 -3.562804 -1.020800 1.750586 3 9 0 -6.953374 -0.906721 -1.482016 4 8 0 -0.769935 0.276658 -1.202652 5 7 0 -2.140107 1.986268 0.764611 6 7 0 1.556665 -1.067905 0.257502 7 7 0 -1.856145 2.696933 -0.348549 8 7 0 -3.727602 3.486287 0.631669 9 7 0 8.614642 0.925701 -1.746738 10 6 0 -1.498096 -0.215773 -0.101165 11 6 0 -0.872858 -1.581960 0.305565 12 6 0 -1.383121 0.793855 1.069012 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802210 -2.535807 -0.888258 15 6 0 0.489650 -1.405096 0.914494 16 6 0 -3.934390 -0.804867 0.467161 17 6 0 -3.417724 -0.206988 -1.772071 18 6 0 2.656357 -0.963622 1.077726 19 6 0 -5.274434 -0.975575 0.157837 20 6 0 -4.752174 -0.367038 -2.134490 21 6 0 -3.262350 2.458916 1.325595 22 6 0 2.412400 -1.232683 2.402216 23 6 0 -5.660137 -0.748949 -1.156824 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836982 3.584900 -0.382923 26 6 0 5.139966 -0.644405 1.221754 27 6 0 3.983773 -0.110237 -0.833644 28 6 0 6.343017 -0.258735 0.652410 29 6 0 5.181412 0.276591 -1.414892 30 6 0 6.368679 0.205268 -0.671808 31 6 0 7.606503 0.602150 -1.264211 32 1 0 -1.530520 -2.008504 1.069788 33 1 0 -0.332806 1.064113 1.200462 34 1 0 -1.767357 0.383377 2.001389 35 1 0 -0.134128 -2.134888 -1.651944 36 1 0 -1.794077 -2.674780 -1.326382 37 1 0 -0.424084 -3.510684 -0.569716 38 1 0 -0.986164 1.226168 -1.277068 39 1 0 -2.686430 0.085487 -2.517366 40 1 0 -5.988631 -1.272237 0.917222 41 1 0 -5.088478 -0.200749 -3.152146 42 1 0 -3.688662 2.036076 2.224217 43 1 0 3.095736 -1.208280 3.239750 44 1 0 -2.901162 4.328370 -1.165339 45 1 0 5.137411 -1.015874 2.241466 46 1 0 3.058495 -0.057236 -1.397242 47 1 0 7.264474 -0.319074 1.222489 48 1 0 5.205235 0.635562 -2.438870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545120 4.266747 6.301852 0.000000 5 N 4.998339 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821956 7 N 5.869331 4.597890 6.344510 2.786947 1.350853 8 N 7.094771 4.646823 5.845664 4.734368 2.188120 9 N 9.345097 12.818360 15.677722 9.422716 11.094878 10 C 3.815611 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593676 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108482 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255716 9.944971 4.298592 5.639677 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884354 3.518425 5.730083 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039885 5.811086 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624505 11.079230 5.080037 6.605362 25 C 7.016360 5.127490 6.190909 3.986114 2.087605 26 C 4.702530 8.726944 12.394679 6.453916 7.754282 27 C 4.966935 8.028586 10.985261 4.783680 6.667208 28 C 6.076923 9.995601 13.482198 7.370345 8.775878 29 C 6.285608 9.389611 12.192529 5.955131 7.828019 30 C 6.759391 10.295902 13.392910 7.158680 8.811055 31 C 8.183901 11.682311 14.639472 8.382986 10.051284 32 H 2.797331 2.359921 6.093683 3.311259 4.052522 33 H 3.240759 3.883605 7.410250 2.566344 2.075253 34 H 3.294181 2.293086 6.379125 3.357397 2.058598 35 H 4.400993 4.957240 6.931044 2.534101 5.181469 36 H 4.822333 3.915582 5.456060 3.126526 5.120290 37 H 3.893471 4.629783 7.088338 3.855409 5.911146 38 H 5.144766 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331946 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781559 3.095909 5.749310 4.833006 2.128604 43 H 2.449301 6.825608 11.107233 6.073170 6.614039 44 H 7.957863 6.128133 6.627736 4.578198 3.128794 45 H 4.435003 8.714054 12.651613 6.959118 8.009758 46 H 4.893672 7.394517 10.048200 3.847886 5.989573 47 H 6.780416 10.862838 14.484712 8.413557 9.693833 48 H 7.109544 9.857666 12.293330 6.112259 8.126546 6 7 8 9 10 6 N 0.000000 7 N 5.117477 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711190 12.827486 0.000000 10 C 3.191604 2.945039 4.383262 10.309139 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573099 2.419698 3.596811 10.387545 1.549800 13 C 4.631685 3.311441 4.126223 11.734241 1.531784 14 C 3.005294 5.365038 6.865399 10.069565 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152961 4.299282 12.859799 2.570127 17 C 5.441037 3.591337 4.417496 12.085589 2.544990 18 C 1.375851 5.983026 7.794587 6.859176 4.382755 19 C 6.832450 5.042663 4.746096 14.147392 3.860714 20 C 6.783383 4.578700 4.852782 13.434780 3.840093 21 C 6.066481 2.199278 1.324191 12.363371 3.507449 22 C 2.315002 6.420987 7.943749 7.767899 4.753210 23 C 7.360997 5.195938 4.987046 14.384776 4.326810 24 C 2.449058 6.710300 8.679666 5.391720 5.485406 25 C 6.431397 1.323521 1.353633 11.835161 4.039445 26 C 3.734861 7.910497 9.800233 4.832240 6.782161 27 C 2.828177 6.497704 8.634085 4.832376 5.531596 28 C 4.870306 8.772922 10.744440 3.509854 7.877359 29 C 4.212287 7.518135 9.688193 3.509777 6.825257 30 C 5.063602 8.600036 10.695747 2.592074 7.898674 31 C 6.457959 9.734899 11.847976 1.163556 9.214955 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000795 2.717738 4.208930 9.421357 2.165697 34 H 4.024485 3.298884 3.917493 11.051175 2.202775 35 H 2.764637 5.292512 7.051635 9.269152 2.819278 36 H 4.039581 5.460340 6.747683 11.021870 2.763237 37 H 3.251896 6.374498 7.830336 10.137331 3.497068 38 H 3.752819 1.944779 4.033224 9.616982 1.929771 39 H 5.199429 3.494681 4.750358 11.358436 2.709413 40 H 7.576838 5.868043 5.276111 15.006106 4.724208 41 H 7.519015 5.167659 5.455591 13.820983 4.711640 42 H 6.404383 3.227069 2.154261 12.975852 3.908556 43 H 3.358906 7.255874 8.683259 7.738040 5.766289 44 H 7.142582 2.102568 2.149731 12.022060 4.873427 45 H 4.093967 8.330843 10.072207 5.636189 7.082234 46 H 2.452575 5.730522 7.919857 5.653237 4.739986 47 H 5.837040 9.733969 11.647127 3.491236 8.862582 48 H 4.846059 7.647338 9.866631 3.491029 7.150124 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561386 3.634976 1.395890 3.611847 4.890876 18 C 3.665233 4.405244 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991719 5.401583 22 C 3.912909 4.504472 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529298 6.983054 5.318080 3.578093 25 C 5.570301 3.465799 4.006722 6.469831 6.135945 26 C 6.154061 6.681511 8.288638 6.583237 4.722129 27 C 5.201022 5.765503 6.972092 5.365818 4.116011 28 C 7.344391 7.808631 9.383130 7.655912 5.970322 29 C 6.562649 7.037786 8.237597 6.632545 5.501522 30 C 7.522585 7.966635 9.363553 7.679973 6.298619 31 C 8.895734 9.289457 10.657354 8.983015 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050000 3.426973 5.635187 6.479644 41 H 5.624498 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712008 6.238687 5.569141 43 H 4.949628 5.364775 7.153590 5.830675 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339676 6.867831 8.570203 6.883638 4.849127 46 H 4.547512 5.151185 6.112418 4.615996 3.709422 47 H 8.285638 8.720267 10.375141 8.627894 6.868227 48 H 7.027982 7.465703 8.477389 6.967882 6.135640 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441050 4.089831 6.841513 4.148237 4.709329 22 C 6.649001 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604020 4.079879 7.280063 5.199186 4.727977 26 C 9.107091 9.076805 2.508178 10.473841 10.449677 27 C 8.054310 7.461378 2.478636 9.351270 8.836002 28 C 10.293574 10.057478 3.777463 11.650049 11.440359 29 C 9.370673 8.620126 3.758614 10.647353 9.980392 30 C 10.414934 9.856684 4.267143 11.732211 11.231222 31 C 11.754554 11.065541 5.695634 13.054883 12.427132 32 H 2.755085 3.857870 4.315296 3.989422 4.831238 33 H 4.123375 4.468598 3.614120 5.446751 5.718472 34 H 2.908919 4.160679 4.715591 4.188679 5.155362 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147660 3.837844 37 H 4.551792 4.617569 4.323276 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590758 7.111392 3.981789 5.089631 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604827 7.995157 5.959451 5.139296 45 H 9.246094 9.484362 2.740922 10.618364 10.833923 46 H 7.275671 6.488785 2.666217 8.526390 7.851501 47 H 11.234815 11.094562 4.655227 12.601139 12.476836 48 H 9.698071 8.689645 4.628241 10.916140 10.012385 21 22 23 24 25 21 C 0.000000 22 C 6.854912 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861814 2.536286 9.745706 0.000000 25 C 2.089931 7.649975 5.229855 8.001262 0.000000 26 C 8.957696 3.029716 11.059421 1.403645 9.170262 27 C 7.985560 3.768274 9.670440 1.403645 7.770449 28 C 10.005093 4.411366 12.148636 2.425168 10.005890 29 C 9.141659 4.951328 10.893003 2.426062 8.735245 30 C 10.090850 5.212434 12.076348 2.799646 9.810685 31 C 11.326369 6.617250 13.335694 4.228164 10.896781 32 H 4.798179 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775665 6.101185 4.633290 3.890035 34 H 2.645670 4.499187 5.139087 5.983984 4.132650 35 H 6.305121 4.871857 5.718631 4.864516 6.452272 36 H 5.961849 5.803149 4.322499 6.375426 6.415713 37 H 6.876342 4.697586 5.948792 5.370087 7.496952 38 H 3.670769 5.579724 5.075586 5.537400 3.128681 39 H 4.553372 7.206798 3.374950 7.310342 4.101757 40 H 4.639060 8.531360 2.164118 9.965967 5.934227 41 H 5.518942 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923831 4.803594 8.249632 3.149825 43 H 7.585353 1.081207 9.808475 2.945826 8.443665 44 H 3.135293 8.478603 5.778511 8.579547 1.081222 45 H 9.136136 2.738345 11.322839 2.164599 9.573165 46 H 7.327888 4.029267 8.749332 2.148206 7.003616 47 H 10.887694 5.076323 13.148821 3.409846 10.947957 48 H 9.444353 5.892909 11.028002 3.411110 8.809243 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134648 8.076416 7.513011 8.386375 33 H 5.733299 4.914218 6.827657 6.153606 7.010913 34 H 7.026754 6.430907 8.246831 7.743886 8.565791 35 H 6.188357 4.661109 7.126248 5.841780 6.980222 36 H 7.661357 6.340602 8.715802 7.574687 8.680653 37 H 6.510268 5.573321 7.606736 6.817578 7.743407 38 H 6.875509 5.165547 7.722999 6.241769 7.449985 39 H 8.704381 6.882212 9.575850 7.947007 9.242047 40 H 11.150453 10.191400 12.376061 11.515533 12.546360 41 H 11.133235 9.364261 12.048116 10.426723 11.729594 42 H 9.280873 8.533665 10.410155 9.747673 10.624920 43 H 2.927310 4.311247 4.259202 5.312305 5.292501 44 H 9.751228 8.198389 10.478578 9.044733 10.157435 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325902 3.300390 0.000000 34 H 9.928809 2.577803 1.778433 0.000000 35 H 8.219433 3.061651 4.290606 4.728207 0.000000 36 H 9.955554 2.501003 4.743372 4.519635 1.775642 37 H 9.049202 2.483690 4.906183 4.855788 1.774291 38 H 8.615305 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311450 4.507716 4.620886 3.491886 40 H 13.896030 4.521075 6.125939 4.662149 6.451356 41 H 12.859685 5.809627 6.569741 6.158732 5.526037 42 H 11.908234 4.727464 3.640681 2.544107 6.712398 43 H 6.626487 5.172170 4.591009 5.264654 5.934585 44 H 11.149238 6.857873 4.780046 5.184270 7.047480 45 H 4.583032 6.842474 5.944183 7.049210 6.648306 46 H 4.597484 5.563519 4.416606 5.918925 3.817638 47 H 2.673820 8.957087 7.722198 9.092529 8.142411 48 H 2.673393 8.041900 6.640654 8.270219 6.066585 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135891 4.673756 2.393825 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730856 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224163 4.235921 43 H 6.849122 5.674701 6.556683 8.261457 9.376778 44 H 7.091945 8.242661 3.647377 4.458267 6.725796 45 H 7.970386 6.712455 7.409791 9.223447 11.207505 46 H 5.513984 4.973878 4.245095 5.854846 9.417190 47 H 9.700693 8.515416 8.758343 10.638171 13.290843 48 H 7.822172 7.237011 6.327086 7.911203 11.840848 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433256 7.588492 0.000000 44 H 5.407834 4.166997 9.274810 0.000000 45 H 11.589836 9.338858 2.280795 10.236500 0.000000 46 H 8.335074 7.938580 4.777864 7.403028 4.298962 47 H 13.105223 11.248173 4.715761 11.429812 2.459317 48 H 10.352232 10.139390 6.332177 8.998465 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820902188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278358614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2412 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 2 cycles NFock= 2 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 0.000001288 -0.000001775 -0.000001349 2 9 0.000000857 -0.000001235 0.000001051 3 9 -0.000000724 0.000000870 0.000002750 4 8 -0.000000540 0.000000751 0.000000599 5 7 0.000000196 -0.000000666 0.000002700 6 7 0.000000101 -0.000000181 -0.000001401 7 7 -0.000000005 0.000000216 0.000002519 8 7 0.000000467 -0.000000717 0.000004182 9 7 -0.000000866 0.000001272 -0.000003482 10 6 -0.000000084 0.000000006 0.000000559 11 6 0.000000132 -0.000000244 -0.000000625 12 6 0.000000568 -0.000000829 0.000001192 13 6 -0.000000263 0.000000256 0.000001200 14 6 -0.000000385 0.000000580 -0.000001281 15 6 0.000000631 -0.000000558 -0.000001247 16 6 0.000000280 -0.000000360 0.000001315 17 6 -0.000000784 0.000001112 0.000001596 18 6 0.000000375 -0.000000714 -0.000001989 19 6 0.000000137 -0.000000200 0.000001949 20 6 -0.000000988 0.000001355 0.000002029 21 6 0.000000498 -0.000000741 0.000003117 22 6 0.000001187 -0.000001598 -0.000001880 23 6 -0.000000546 0.000000664 0.000002284 24 6 0.000000286 -0.000000284 -0.000002224 25 6 -0.000000515 0.000000375 0.000003882 26 6 0.000000719 -0.000000757 -0.000002836 27 6 -0.000000389 0.000000642 -0.000002062 28 6 0.000000325 -0.000000321 -0.000003321 29 6 -0.000000549 0.000001015 -0.000002215 30 6 -0.000000290 0.000000533 -0.000002902 31 6 -0.000000706 0.000000912 -0.000003178 32 1 0.000000555 -0.000000753 -0.000000572 33 1 0.000000601 -0.000000804 0.000000901 34 1 0.000000961 -0.000001364 0.000001132 35 1 -0.000000755 0.000001086 -0.000001328 36 1 -0.000000580 0.000000846 -0.000000894 37 1 -0.000000211 0.000000360 -0.000002116 38 1 -0.000000638 0.000000839 0.000001322 39 1 -0.000001210 0.000001630 0.000001370 40 1 0.000000464 -0.000000716 0.000002052 41 1 -0.000001512 0.000002019 0.000002327 42 1 0.000001105 -0.000001546 0.000003095 43 1 0.000001595 -0.000002137 -0.000002252 44 1 -0.000000580 0.000000691 0.000004318 45 1 0.000001088 -0.000001450 -0.000003116 46 1 -0.000000681 0.000000964 -0.000001467 47 1 0.000000579 -0.000000739 -0.000003673 48 1 -0.000001194 0.000001691 -0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004318 RMS 0.000001497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000036 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= 8.32D-11 DEPred=-2.08D-12 R=-3.99D+01 Trust test=-3.99D+01 RLast= 1.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00249 0.00324 0.00368 0.00642 Eigenvalues --- 0.00696 0.01021 0.01224 0.01458 0.01540 Eigenvalues --- 0.01815 0.01896 0.01923 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02164 0.02168 0.02174 Eigenvalues --- 0.02183 0.02197 0.02207 0.02218 0.02222 Eigenvalues --- 0.02244 0.02252 0.02260 0.02267 0.02435 Eigenvalues --- 0.02478 0.02512 0.02793 0.03538 0.04064 Eigenvalues --- 0.04901 0.05125 0.05421 0.05619 0.05648 Eigenvalues --- 0.05681 0.05937 0.06287 0.06708 0.06868 Eigenvalues --- 0.07882 0.08516 0.08712 0.09180 0.12619 Eigenvalues --- 0.14069 0.14989 0.15605 0.15965 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16077 0.16112 0.16261 0.16330 0.17265 Eigenvalues --- 0.17796 0.19951 0.20607 0.21792 0.22057 Eigenvalues --- 0.22528 0.22756 0.23144 0.23948 0.24191 Eigenvalues --- 0.24442 0.24674 0.24948 0.25001 0.25157 Eigenvalues --- 0.25309 0.25821 0.25887 0.26448 0.27438 Eigenvalues --- 0.28019 0.28690 0.30653 0.31929 0.32162 Eigenvalues --- 0.32963 0.33685 0.34253 0.34451 0.34454 Eigenvalues --- 0.34597 0.34665 0.34890 0.35247 0.35338 Eigenvalues --- 0.35362 0.35375 0.35462 0.35552 0.35569 Eigenvalues --- 0.35704 0.35918 0.35974 0.36177 0.36255 Eigenvalues --- 0.37262 0.40905 0.41674 0.42337 0.42637 Eigenvalues --- 0.43245 0.44533 0.44999 0.45541 0.45988 Eigenvalues --- 0.46547 0.46664 0.47246 0.47435 0.47729 Eigenvalues --- 0.48974 0.49156 0.49718 0.49835 0.52258 Eigenvalues --- 0.53264 0.53888 0.55365 0.56514 0.61278 Eigenvalues --- 0.63329 0.67069 1.26382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-9.27900588D-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= 1.46477488D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 0.00000 0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 -0.00000 0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 0.00000 0.00000 0.00000 2.09276 A45 2.00216 0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 0.00000 0.00000 0.00000 0.00000 2.07486 A47 2.20608 -0.00000 0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 0.00000 0.00000 0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 -0.00000 0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A75 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 A79 2.10230 -0.00000 0.00000 -0.00000 -0.00000 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D4 3.12628 0.00000 0.00000 -0.00000 -0.00000 3.12628 D5 -2.85343 -0.00000 0.00000 0.00000 0.00000 -2.85343 D6 -0.76882 -0.00000 0.00000 0.00000 0.00000 -0.76882 D7 1.34083 -0.00000 0.00000 0.00000 0.00000 1.34083 D8 3.00632 -0.00000 0.00000 -0.00000 -0.00000 3.00632 D9 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D10 -1.01139 -0.00000 0.00000 -0.00000 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0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 -0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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 0.000016 0.000004 NO Predicted change in Energy=-2.772287D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762350 -1.631683 2.627293 2 9 0 -3.562803 -1.020791 1.750590 3 9 0 -6.953375 -0.906725 -1.482011 4 8 0 -0.769936 0.276652 -1.202655 5 7 0 -2.140105 1.986270 0.764604 6 7 0 1.556664 -1.067904 0.257504 7 7 0 -1.856143 2.696932 -0.348558 8 7 0 -3.727600 3.486287 0.631656 9 7 0 8.614641 0.925709 -1.746733 10 6 0 -1.498096 -0.215774 -0.101167 11 6 0 -0.872858 -1.581961 0.305569 12 6 0 -1.383118 0.793857 1.069007 13 6 0 -2.971803 -0.418685 -0.466372 14 6 0 -0.802212 -2.535811 -0.888252 15 6 0 0.489650 -1.405095 0.914497 16 6 0 -3.934389 -0.804863 0.467164 17 6 0 -3.417725 -0.206995 -1.772071 18 6 0 2.656357 -0.963622 1.077727 19 6 0 -5.274434 -0.975572 0.157841 20 6 0 -4.752175 -0.367046 -2.134488 21 6 0 -3.262349 2.458919 1.325585 22 6 0 2.412401 -1.232684 2.402217 23 6 0 -5.660138 -0.748952 -1.156820 24 6 0 3.943576 -0.572025 0.491254 25 6 0 -2.836980 3.584898 -0.382935 26 6 0 5.139970 -0.644433 1.221745 27 6 0 3.983768 -0.110206 -0.833633 28 6 0 6.343021 -0.258761 0.652402 29 6 0 5.181407 0.276624 -1.414880 30 6 0 6.368677 0.205273 -0.671805 31 6 0 7.606501 0.602157 -1.264207 32 1 0 -1.530521 -2.008502 1.069792 33 1 0 -0.332803 1.064116 1.200455 34 1 0 -1.767353 0.383383 2.001387 35 1 0 -0.134129 -2.134896 -1.651939 36 1 0 -1.794079 -2.674785 -1.326375 37 1 0 -0.424087 -3.510688 -0.569706 38 1 0 -0.986163 1.226162 -1.277074 39 1 0 -2.686431 0.085476 -2.517368 40 1 0 -5.988631 -1.272230 0.917229 41 1 0 -5.088480 -0.200761 -3.152145 42 1 0 -3.688661 2.036081 2.224209 43 1 0 3.095738 -1.208280 3.239751 44 1 0 -2.901160 4.328366 -1.165353 45 1 0 5.137418 -1.015928 2.241448 46 1 0 3.058486 -0.057184 -1.397223 47 1 0 7.264481 -0.319123 1.222473 48 1 0 5.205226 0.635619 -2.438849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545123 4.266747 6.301852 0.000000 5 N 4.998343 3.469677 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687499 3.058261 4.821953 7 N 5.869336 4.597888 6.344512 2.786948 1.350854 8 N 7.094775 4.646819 5.845662 4.734367 2.188120 9 N 9.345096 12.818357 15.677723 9.422715 11.094870 10 C 3.815613 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104643 6.373701 2.395783 3.814302 12 C 3.593679 2.916939 6.358257 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952765 4.108484 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982811 4.294116 16 C 5.235375 1.353471 3.594987 3.737879 3.331419 17 C 6.233551 3.618349 3.615878 2.751170 3.588516 18 C 2.536675 6.255715 9.944970 4.298593 5.639677 19 C 6.555260 2.338498 2.347913 4.869243 4.354847 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884357 3.518420 5.730081 4.167302 1.340719 22 C 1.712463 6.014365 10.144517 5.039888 5.811089 23 C 7.506469 3.595239 1.342796 4.996803 4.854271 24 C 3.975643 7.624503 11.079230 5.080037 6.605359 25 C 7.016364 5.127487 6.190909 3.986114 2.087605 26 C 4.702530 8.726946 12.394680 6.453921 7.754293 27 C 4.966934 8.028581 10.985259 4.783674 6.667187 28 C 6.076923 9.995602 13.482200 7.370350 8.775886 29 C 6.285607 9.389606 12.192528 5.955125 7.827999 30 C 6.759391 10.295899 13.392910 7.158679 8.811049 31 C 8.183900 11.682308 14.639472 8.382985 10.051277 32 H 2.797330 2.359922 6.093681 3.311259 4.052522 33 H 3.240765 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379127 3.357397 2.058598 35 H 4.400991 4.957241 6.931045 2.534101 5.181469 36 H 4.822332 3.915585 5.456060 3.126525 5.120290 37 H 3.893468 4.629785 7.088337 3.855409 5.911146 38 H 5.144770 4.566687 6.340254 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831818 40 H 6.973469 2.577277 2.611642 5.841894 5.045025 41 H 8.347553 5.199707 2.601070 4.762170 5.368142 42 H 5.781562 3.095903 5.749306 4.833005 2.128603 43 H 2.449301 6.825608 11.107233 6.073173 6.614042 44 H 7.957868 6.128130 6.627736 4.578198 3.128795 45 H 4.435003 8.714059 12.651614 6.959126 8.009782 46 H 4.893671 7.394508 10.048197 3.847872 5.989536 47 H 6.780416 10.862842 14.484713 8.413563 9.693849 48 H 7.109543 9.857658 12.293329 6.112249 8.126515 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985993 2.255273 0.000000 9 N 7.603058 10.711182 12.827478 0.000000 10 C 3.191603 2.945039 4.383261 10.309137 0.000000 11 C 2.483776 4.438880 5.826064 10.025616 1.556541 12 C 3.573096 2.419698 3.596811 10.387538 1.549800 13 C 4.631684 3.311442 4.126221 11.734240 1.531784 14 C 3.005295 5.365039 6.865398 10.069569 2.546827 15 C 1.297635 4.891286 6.464582 8.861731 2.529266 16 C 5.501347 4.152961 4.299278 12.859797 2.570127 17 C 5.441037 3.591340 4.417495 12.085590 2.544990 18 C 1.375851 5.983026 7.794586 6.859176 4.382755 19 C 6.832449 5.042663 4.746092 14.147391 3.860714 20 C 6.783383 4.578702 4.852781 13.434781 3.840093 21 C 6.066479 2.199278 1.324191 12.363363 3.507448 22 C 2.315002 6.420990 7.943752 7.767897 4.753212 23 C 7.360997 5.195939 4.987043 14.384776 4.326809 24 C 2.449058 6.710299 8.679664 5.391719 5.485405 25 C 6.431395 1.323521 1.353633 11.835153 4.039445 26 C 3.734859 7.910510 9.800248 4.832240 6.782165 27 C 2.828179 6.497682 8.634062 4.832376 5.531589 28 C 4.870305 8.772931 10.744451 3.509854 7.877361 29 C 4.212289 7.518114 9.688171 3.509777 6.825251 30 C 5.063602 8.600030 10.695741 2.592074 7.898672 31 C 6.457959 9.734892 11.847969 1.163556 9.214953 32 H 3.327949 4.925328 5.933955 10.930083 2.141511 33 H 3.000792 2.717737 4.208930 9.421349 2.165697 34 H 4.024481 3.298884 3.917493 11.051168 2.202775 35 H 2.764638 5.292513 7.051633 9.269157 2.819278 36 H 4.039581 5.460341 6.747681 11.021874 2.763237 37 H 3.251898 6.374499 7.830334 10.137337 3.497068 38 H 3.752818 1.944780 4.033224 9.616979 1.929771 39 H 5.199428 3.494684 4.750358 11.358437 2.709413 40 H 7.576837 5.868043 5.276107 15.006105 4.724208 41 H 7.519014 5.167662 5.455591 13.820985 4.711640 42 H 6.404380 3.227069 2.154261 12.975844 3.908554 43 H 3.358907 7.255878 8.683263 7.738037 5.766290 44 H 7.142580 2.102568 2.149731 12.022053 4.873427 45 H 4.093964 8.330868 10.072235 5.636189 7.082241 46 H 2.452580 5.730482 7.919817 5.653237 4.739974 47 H 5.837038 9.733987 11.647148 3.491236 8.862587 48 H 4.846061 7.647303 9.866595 3.491029 7.150115 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665232 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850715 5.829381 20 C 4.741202 4.791725 2.440288 4.675346 6.152283 21 C 4.804041 2.523840 3.402371 5.991717 5.401582 22 C 3.912909 4.504474 6.154759 4.781115 2.437214 23 C 5.074498 5.062358 2.795164 5.183092 6.522328 24 C 4.924682 5.529295 6.983053 5.318082 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154059 6.681518 8.288641 6.583230 4.722128 27 C 5.201025 5.765486 6.972088 5.365831 4.116012 28 C 7.344390 7.808635 9.383132 7.655907 5.970321 29 C 6.562652 7.037770 8.237594 6.632557 5.501523 30 C 7.522586 7.966630 9.363552 7.679976 6.298619 31 C 8.895735 9.289451 10.657353 8.983019 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077993 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786485 3.728877 39 H 3.746780 3.881045 2.131243 3.615999 4.907849 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704130 3.426542 5.380499 7.007391 42 H 4.969924 2.862365 3.712005 6.238685 5.569139 43 H 4.949628 5.364777 7.153591 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339672 6.867848 8.570208 6.883623 4.849124 46 H 4.547517 5.151156 6.112410 4.616019 3.709425 47 H 8.285636 8.720278 10.375144 8.627885 6.868225 48 H 7.027986 7.465679 8.477383 6.967900 6.135642 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441046 4.089830 6.841512 4.148234 4.709328 22 C 6.649001 7.243417 1.373384 8.011914 8.524212 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881443 7.710035 1.467730 9.232862 9.085848 25 C 4.604018 4.079880 7.280063 5.199184 4.727978 26 C 9.107093 9.076807 2.508178 10.473842 10.449679 27 C 8.054305 7.461376 2.478636 9.351267 8.836000 28 C 10.293576 10.057480 3.777462 11.650050 11.440361 29 C 9.370669 8.620124 3.758614 10.647350 9.980391 30 C 10.414932 9.856684 4.267142 11.732210 11.231222 31 C 11.754553 11.065542 5.695634 13.054882 12.427133 32 H 2.755085 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614119 5.446751 5.718472 34 H 2.908920 4.160680 4.715588 4.188680 5.155363 35 H 4.549897 3.809623 4.075509 5.571541 4.968349 36 H 3.360703 2.987450 5.339866 4.147662 3.837843 37 H 4.551792 4.617568 4.323276 5.521051 5.573453 38 H 3.982395 2.865564 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349410 4.590756 7.111391 3.981784 5.089628 43 H 7.567871 8.279259 2.219743 8.922562 9.548815 44 H 5.484771 4.604829 7.995158 5.959449 5.139297 45 H 9.246098 9.484365 2.740921 10.618367 10.833925 46 H 7.275663 6.488780 2.666218 8.526384 7.851498 47 H 11.234818 11.094565 4.655227 12.601141 12.476839 48 H 9.698065 8.689641 4.628241 10.916136 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854915 0.000000 23 C 4.711918 8.835532 0.000000 24 C 7.861812 2.536286 9.745706 0.000000 25 C 2.089930 7.649979 5.229855 8.001260 0.000000 26 C 8.957708 3.029717 11.059423 1.403645 9.170277 27 C 7.985539 3.768272 9.670438 1.403645 7.770426 28 C 10.005103 4.411366 12.148637 2.425168 10.005901 29 C 9.141639 4.951326 10.893002 2.426062 8.735223 30 C 10.090845 5.212433 12.076348 2.799646 9.810680 31 C 11.326362 6.617249 13.335694 4.228163 10.896774 32 H 4.798177 4.233661 4.857778 5.688929 5.924810 33 H 3.247056 3.775668 6.101185 4.633286 3.890035 34 H 2.645670 4.499187 5.139089 5.983980 4.132650 35 H 6.305120 4.871856 5.718632 4.864517 6.452272 36 H 5.961848 5.803149 4.322499 6.375427 6.415712 37 H 6.876341 4.697583 5.948791 5.370089 7.496952 38 H 3.670769 5.579727 5.075587 5.537399 3.128681 39 H 4.553372 7.206799 3.374950 7.310343 4.101759 40 H 4.639057 8.531360 2.164118 9.965966 5.934225 41 H 5.518942 9.390369 2.146771 9.746293 5.202787 42 H 1.080768 6.923833 4.803591 8.249629 3.149825 43 H 7.585357 1.081207 9.808475 2.945825 8.443669 44 H 3.135293 8.478607 5.778511 8.579546 1.081222 45 H 9.136161 2.738347 11.322841 2.164599 9.573193 46 H 7.327852 4.029264 8.749328 2.148207 7.003575 47 H 10.887713 5.076324 13.148824 3.409846 10.947978 48 H 9.444321 5.892906 11.027999 3.411110 8.809206 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411898 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810229 6.134650 8.076414 7.513013 8.386375 33 H 5.733309 4.914196 6.827663 6.153586 7.010906 34 H 7.026760 6.430890 8.246834 7.743871 8.565784 35 H 6.188349 4.661123 7.126243 5.841793 6.980225 36 H 7.661350 6.340613 8.715797 7.574698 8.680656 37 H 6.510257 5.573340 7.606728 6.817595 7.743412 38 H 6.875517 5.165533 7.723005 6.241757 7.449983 39 H 8.704383 6.882210 9.575852 7.947005 9.242048 40 H 11.150454 10.191396 12.376061 11.515530 12.546359 41 H 11.133236 9.364261 12.048118 10.426723 11.729595 42 H 9.280884 8.533645 10.410164 9.747653 10.624914 43 H 2.927312 4.311243 4.259203 5.312301 5.292498 44 H 9.751244 8.198366 10.478590 9.044710 10.157430 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325894 3.300391 0.000000 34 H 9.928802 2.577803 1.778433 0.000000 35 H 8.219438 3.061651 4.290605 4.728206 0.000000 36 H 9.955557 2.501003 4.743372 4.519636 1.775642 37 H 9.049208 2.483690 4.906183 4.855787 1.774291 38 H 8.615302 4.033257 2.567350 3.474024 3.487577 39 H 10.381803 4.311448 4.507716 4.620887 3.491885 40 H 13.896029 4.521075 6.125939 4.662150 6.451357 41 H 12.859686 5.809626 6.569741 6.158734 5.526037 42 H 11.908227 4.727461 3.640683 2.544108 6.712396 43 H 6.626485 5.172170 4.591013 5.264654 5.934584 44 H 11.149232 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842470 5.944204 7.049224 6.648290 46 H 4.597484 5.563524 4.416569 5.918899 3.817665 47 H 2.673819 8.957085 7.722212 9.092537 8.142402 48 H 2.673392 8.041904 6.640625 8.270197 6.066605 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135889 4.673755 2.393826 0.000000 40 H 4.959354 6.179468 6.006798 4.954225 0.000000 41 H 4.506363 6.275442 4.730857 2.500942 4.303269 42 H 6.195833 7.016412 4.496492 5.224162 4.235916 43 H 6.849121 5.674699 6.556686 8.261459 9.376778 44 H 7.091945 8.242661 3.647378 4.458269 6.725794 45 H 7.970372 6.712432 7.409805 9.223450 11.207507 46 H 5.514005 4.973911 4.245068 5.854840 9.417184 47 H 9.700685 8.515402 8.758354 10.638175 13.290845 48 H 7.822189 7.237038 6.327065 7.911199 11.840844 41 42 43 44 45 41 H 0.000000 42 H 5.989001 0.000000 43 H 10.433257 7.588496 0.000000 44 H 5.407837 4.166997 9.274814 0.000000 45 H 11.589838 9.338882 2.280803 10.236529 0.000000 46 H 8.335072 7.938546 4.777859 7.402986 4.298962 47 H 13.105225 11.248189 4.715764 11.429835 2.459318 48 H 10.352232 10.139360 6.332172 8.998426 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0822227258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0279683519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2839 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3307 2956. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000001755 -0.000001492 2 9 0.000000883 -0.000001242 0.000001091 3 9 -0.000000616 0.000000883 0.000002785 4 8 -0.000000582 0.000000797 0.000000606 5 7 0.000000539 -0.000000477 0.000002063 6 7 0.000000181 -0.000000149 -0.000001416 7 7 -0.000000367 0.000000182 0.000002893 8 7 0.000000064 -0.000000270 0.000004118 9 7 -0.000000808 0.000001293 -0.000003514 10 6 0.000000028 0.000000073 0.000000621 11 6 0.000000203 -0.000000204 -0.000000601 12 6 0.000000482 -0.000000683 0.000001268 13 6 -0.000000133 0.000000256 0.000001174 14 6 -0.000000371 0.000000547 -0.000001285 15 6 0.000000298 -0.000000683 -0.000001105 16 6 0.000000181 -0.000000419 0.000001445 17 6 -0.000000915 0.000001131 0.000001426 18 6 0.000000759 -0.000000682 -0.000001791 19 6 0.000000067 -0.000000196 0.000001872 20 6 -0.000001033 0.000001332 0.000002111 21 6 0.000000670 -0.000001094 0.000003340 22 6 0.000001190 -0.000001564 -0.000002068 23 6 -0.000000551 0.000000686 0.000002193 24 6 0.000000216 -0.000000291 -0.000002255 25 6 0.000000034 0.000000001 0.000003740 26 6 0.000000478 -0.000000757 -0.000002898 27 6 -0.000000386 0.000000560 -0.000001882 28 6 0.000000314 -0.000000403 -0.000003026 29 6 -0.000000837 0.000000984 -0.000002346 30 6 -0.000000323 0.000000539 -0.000002919 31 6 -0.000000499 0.000000971 -0.000003267 32 1 0.000000554 -0.000000750 -0.000000586 33 1 0.000000529 -0.000000846 0.000000896 34 1 0.000000964 -0.000001394 0.000001145 35 1 -0.000000748 0.000001090 -0.000001348 36 1 -0.000000595 0.000000846 -0.000000900 37 1 -0.000000214 0.000000365 -0.000002118 38 1 -0.000000626 0.000000815 0.000001311 39 1 -0.000001197 0.000001633 0.000001380 40 1 0.000000474 -0.000000717 0.000002058 41 1 -0.000001491 0.000002020 0.000002356 42 1 0.000000993 -0.000001584 0.000003254 43 1 0.000001565 -0.000002132 -0.000002283 44 1 -0.000000642 0.000000752 0.000004314 45 1 0.000001120 -0.000001405 -0.000003129 46 1 -0.000000632 0.000000956 -0.000001491 47 1 0.000000631 -0.000000707 -0.000003663 48 1 -0.000001155 0.000001690 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= -1.09D-11 DEPred=-2.77D-12 R= 3.94D+00 Trust test= 3.94D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00231 0.00351 0.00373 0.00647 Eigenvalues --- 0.00693 0.01021 0.01240 0.01456 0.01540 Eigenvalues --- 0.01816 0.01899 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02166 0.02169 0.02176 Eigenvalues --- 0.02184 0.02197 0.02206 0.02221 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02433 Eigenvalues --- 0.02477 0.02511 0.02794 0.03536 0.04067 Eigenvalues --- 0.04902 0.05120 0.05432 0.05622 0.05649 Eigenvalues --- 0.05680 0.05935 0.06292 0.06712 0.06866 Eigenvalues --- 0.07878 0.08535 0.08720 0.09186 0.12649 Eigenvalues --- 0.14388 0.14988 0.15622 0.15969 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16016 Eigenvalues --- 0.16074 0.16113 0.16277 0.16332 0.17256 Eigenvalues --- 0.17811 0.19964 0.20622 0.21800 0.22061 Eigenvalues --- 0.22539 0.22757 0.23179 0.23972 0.24199 Eigenvalues --- 0.24462 0.24699 0.24955 0.25005 0.25164 Eigenvalues --- 0.25316 0.25834 0.25910 0.26483 0.27474 Eigenvalues --- 0.28006 0.28724 0.30670 0.31967 0.32204 Eigenvalues --- 0.32974 0.33672 0.34273 0.34452 0.34459 Eigenvalues --- 0.34607 0.34667 0.34888 0.35251 0.35340 Eigenvalues --- 0.35364 0.35386 0.35463 0.35552 0.35574 Eigenvalues --- 0.35715 0.35926 0.35977 0.36170 0.36273 Eigenvalues --- 0.37327 0.41155 0.41818 0.42334 0.42697 Eigenvalues --- 0.43253 0.44607 0.44947 0.45555 0.46025 Eigenvalues --- 0.46547 0.46746 0.47260 0.47437 0.47772 Eigenvalues --- 0.49108 0.49189 0.49723 0.49926 0.52318 Eigenvalues --- 0.53038 0.53831 0.55312 0.56523 0.61296 Eigenvalues --- 0.63299 0.67150 1.26380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.40562803D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.25058317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 0.00000 0.00000 3.30534 R2 3.23609 0.00000 0.00000 -0.00000 -0.00000 3.23608 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 0.00000 0.00000 0.00000 0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 -0.00000 0.00000 -0.00000 -0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 0.00000 0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61864 0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.154703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631647 2.627292 2 9 0 -3.562811 -1.020822 1.750573 3 9 0 -6.953361 -0.906728 -1.482050 4 8 0 -0.769932 0.276692 -1.202629 5 7 0 -2.140132 1.986265 0.764646 6 7 0 1.556672 -1.067901 0.257498 7 7 0 -1.856169 2.696948 -0.348503 8 7 0 -3.727648 3.486262 0.631704 9 7 0 8.614664 0.925628 -1.746766 10 6 0 -1.498097 -0.215758 -0.101155 11 6 0 -0.872852 -1.581948 0.305561 12 6 0 -1.383137 0.793855 1.069035 13 6 0 -2.971800 -0.418674 -0.466375 14 6 0 -0.802199 -2.535781 -0.888273 15 6 0 0.489655 -1.405081 0.914491 16 6 0 -3.934390 -0.804876 0.467148 17 6 0 -3.417715 -0.206965 -1.772073 18 6 0 2.656363 -0.963607 1.077724 19 6 0 -5.274432 -0.975591 0.157813 20 6 0 -4.752162 -0.367020 -2.134502 21 6 0 -3.262389 2.458889 1.325622 22 6 0 2.412401 -1.232652 2.402217 23 6 0 -5.660128 -0.748951 -1.156847 24 6 0 3.943585 -0.572026 0.491248 25 6 0 -2.837019 3.584901 -0.382876 26 6 0 5.139965 -0.644339 1.221772 27 6 0 3.983795 -0.110319 -0.833677 28 6 0 6.343019 -0.258687 0.652422 29 6 0 5.181437 0.276490 -1.414932 30 6 0 6.368694 0.205232 -0.671826 31 6 0 7.606522 0.602093 -1.264234 32 1 0 -1.530512 -2.008503 1.069779 33 1 0 -0.332824 1.064122 1.200493 34 1 0 -1.767372 0.383363 2.001407 35 1 0 -0.134122 -2.134850 -1.651956 36 1 0 -1.794067 -2.674757 -1.326396 37 1 0 -0.424065 -3.510658 -0.569741 38 1 0 -0.986168 1.226200 -1.277037 39 1 0 -2.686419 0.085526 -2.517360 40 1 0 -5.988631 -1.272268 0.917190 41 1 0 -5.088461 -0.200719 -3.152158 42 1 0 -3.688704 2.036030 2.224235 43 1 0 3.095734 -1.208243 3.239754 44 1 0 -2.901201 4.328380 -1.165283 45 1 0 5.137400 -1.015739 2.241509 46 1 0 3.058525 -0.057367 -1.397292 47 1 0 7.264467 -0.318975 1.222520 48 1 0 5.205270 0.635396 -2.438932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771794 4.686011 0.000000 4 O 4.545100 4.266746 6.301853 0.000000 5 N 4.998313 3.469675 6.048489 2.944531 0.000000 6 N 2.562163 5.332973 8.687501 3.058266 4.821980 7 N 5.869303 4.597886 6.344507 2.786949 1.350853 8 N 7.094747 4.646810 5.845642 4.734364 2.188120 9 N 9.345100 12.818383 15.677723 9.422731 11.094944 10 C 3.815597 2.887918 5.669586 1.409247 2.451679 11 C 2.840209 3.104642 6.373701 2.395782 3.814302 12 C 3.593651 2.916938 6.358256 2.409136 1.444832 13 C 4.998594 2.372074 4.137948 2.423598 2.826803 14 C 3.952779 4.108477 6.390866 2.830170 4.997110 15 C 1.749108 4.155619 7.835193 2.982804 4.294120 16 C 5.235373 1.353471 3.594987 3.737879 3.331417 17 C 6.233543 3.618349 3.615878 2.751171 3.588512 18 C 2.536676 6.255727 9.944972 4.298587 5.639693 19 C 6.555261 2.338499 2.347913 4.869243 4.354845 20 C 7.394849 4.115316 2.358444 4.140157 4.556940 21 C 5.884331 3.518413 5.730067 4.167299 1.340719 22 C 1.712462 6.014371 10.144518 5.039869 5.811078 23 C 7.506468 3.595239 1.342796 4.996804 4.854267 24 C 3.975644 7.624520 11.079231 5.080038 6.605393 25 C 7.016333 5.127481 6.190895 3.986112 2.087604 26 C 4.702530 8.726951 12.394677 6.453906 7.754280 27 C 4.966937 8.028613 10.985265 4.783705 6.667293 28 C 6.076924 9.995611 13.482197 7.370340 8.775891 29 C 6.285611 9.389639 12.192532 5.955155 7.828108 30 C 6.759394 10.295922 13.392911 7.158690 8.811110 31 C 8.183903 11.682333 14.639473 8.382998 10.051346 32 H 2.797334 2.359922 6.093687 3.311259 4.052520 33 H 3.240730 3.883606 7.410249 2.566341 2.075253 34 H 3.294159 2.293088 6.379129 3.357397 2.058598 35 H 4.401004 4.957234 6.931029 2.534103 5.181470 36 H 4.822342 3.915571 5.456049 3.126535 5.120288 37 H 3.893492 4.629781 7.088333 3.855411 5.911146 38 H 5.144743 4.566686 6.340252 0.976658 2.465319 39 H 6.427295 4.495255 4.501469 2.331949 3.831815 40 H 6.973474 2.577277 2.611642 5.841894 5.045023 41 H 8.347548 5.199707 2.601070 4.762171 5.368137 42 H 5.781538 3.095893 5.749292 4.833001 2.128603 43 H 2.449299 6.825613 11.107234 6.073152 6.614026 44 H 7.957836 6.128125 6.627721 4.578196 3.128794 45 H 4.435002 8.714053 12.651612 6.959098 8.009722 46 H 4.893675 7.394551 10.048207 3.847931 5.989695 47 H 6.780416 10.862844 14.484709 8.413545 9.693827 48 H 7.109547 9.857701 12.293335 6.112296 8.126666 6 7 8 9 10 6 N 0.000000 7 N 5.117500 0.000000 8 N 6.986020 2.255273 0.000000 9 N 7.603057 10.711259 12.827574 0.000000 10 C 3.191614 2.945039 4.383256 10.309158 0.000000 11 C 2.483776 4.438880 5.826060 10.025614 1.556542 12 C 3.573122 2.419698 3.596811 10.387595 1.549800 13 C 4.631690 3.311439 4.126210 11.734254 1.531783 14 C 3.005285 5.365040 6.865390 10.069542 2.546828 15 C 1.297635 4.891286 6.464584 8.861731 2.529266 16 C 5.501355 4.152958 4.299266 12.859814 2.570127 17 C 5.441038 3.591335 4.417479 12.085593 2.544990 18 C 1.375851 5.983037 7.794605 6.859177 4.382759 19 C 6.832455 5.042660 4.746076 14.147404 3.860714 20 C 6.783383 4.578697 4.852762 13.434780 3.840093 21 C 6.066506 2.199278 1.324191 12.363449 3.507444 22 C 2.315001 6.420973 7.943743 7.767902 4.753203 23 C 7.360999 5.195935 4.987025 14.384781 4.326809 24 C 2.449058 6.710329 8.679703 5.391721 5.485415 25 C 6.431420 1.323521 1.353634 11.835243 4.039441 26 C 3.734865 7.910490 9.800235 4.832240 6.782160 27 C 2.828171 6.497794 8.634182 4.832376 5.531623 28 C 4.870308 8.772930 10.744459 3.509854 7.877361 29 C 4.212283 7.518231 9.688300 3.509778 6.825284 30 C 5.063601 8.600090 10.695815 2.592075 7.898690 31 C 6.457958 9.734962 11.848055 1.163556 9.214973 32 H 3.327948 4.925327 5.933949 10.930080 2.141511 33 H 3.000826 2.717736 4.208932 9.421415 2.165697 34 H 4.024507 3.298884 3.917493 11.051223 2.202776 35 H 2.764631 5.292514 7.051626 9.269130 2.819277 36 H 4.039574 5.460343 6.747670 11.021849 2.763239 37 H 3.251878 6.374499 7.830327 10.137290 3.497068 38 H 3.752831 1.944781 4.033222 9.617015 1.929771 39 H 5.199429 3.494679 4.750344 11.358436 2.709414 40 H 7.576844 5.868040 5.276092 15.006120 4.724207 41 H 7.519013 5.167656 5.455571 13.820977 4.711640 42 H 6.404406 3.227069 2.154261 12.975928 3.908548 43 H 3.358906 7.255856 8.683250 7.738047 5.766280 44 H 7.142604 2.102568 2.149731 12.022146 4.873424 45 H 4.093975 8.330800 10.072168 5.636188 7.082223 46 H 2.452564 5.730657 7.919992 5.653237 4.740028 47 H 5.837044 9.733956 11.647124 3.491236 8.862579 48 H 4.846052 7.647471 9.866776 3.491030 7.150161 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905767 3.060606 0.000000 15 C 1.502832 2.892499 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395419 3.826724 4.486930 17 C 3.561386 3.634975 1.395890 3.611843 4.890874 18 C 3.665233 4.405259 5.861520 4.277677 2.217243 19 C 4.445605 4.370749 2.449873 4.850706 5.829384 20 C 4.741203 4.791723 2.440288 4.675341 6.152282 21 C 4.804037 2.523840 3.402362 5.991710 5.401586 22 C 3.912909 4.504465 6.154754 4.781121 2.437214 23 C 5.074499 5.062357 2.795164 5.183084 6.522329 24 C 4.924681 5.529325 6.983059 5.318071 3.578093 25 C 5.570298 3.465798 4.006713 6.469826 6.135946 26 C 6.154065 6.681510 8.288637 6.583248 4.722132 27 C 5.201017 5.765570 6.972109 5.365780 4.116008 28 C 7.344394 7.808642 9.383132 7.655915 5.970324 29 C 6.562644 7.037854 8.237615 6.632506 5.501519 30 C 7.522584 7.966677 9.363562 7.679955 6.298619 31 C 8.895733 9.289503 10.657366 8.982994 7.708786 32 H 1.094758 2.806230 2.639060 2.154629 2.114074 33 H 2.845033 1.092465 3.455622 4.188383 2.618249 34 H 2.745634 1.088787 2.860744 4.219385 3.078001 35 H 2.164092 4.188214 3.521829 1.091002 2.740130 36 H 2.169367 4.235354 2.686374 1.093191 3.442243 37 H 2.165061 4.704704 4.007743 1.093085 2.733366 38 H 3.225392 2.418380 2.702873 3.786487 3.728873 39 H 3.746782 3.881045 2.131244 3.616000 4.907847 40 H 5.161511 5.050000 3.426973 5.635179 6.479648 41 H 5.624497 5.704128 3.426542 5.380495 7.007389 42 H 4.969919 2.862364 3.711995 6.238675 5.569143 43 H 4.949627 5.364764 7.153585 5.830681 3.498176 44 H 6.419467 4.448547 4.798748 7.183261 6.978248 45 H 6.339686 6.867804 8.570196 6.883670 4.849134 46 H 4.547502 5.151282 6.112444 4.615932 3.709416 47 H 8.285643 8.720264 10.375138 8.627907 6.868230 48 H 7.027974 7.465792 8.477413 6.967826 6.135635 16 17 18 19 20 16 C 0.000000 17 C 2.374565 0.000000 18 C 6.620878 6.751909 0.000000 19 C 1.385836 2.786152 7.983976 0.000000 20 C 2.762074 1.392020 8.096947 2.428545 0.000000 21 C 3.441036 4.089819 6.841532 4.148222 4.709315 22 C 6.649003 7.243409 1.373384 8.011917 8.524206 23 C 2.370371 2.387607 8.614140 1.388690 1.387834 24 C 7.881453 7.710034 1.467730 9.232869 9.085846 25 C 4.604010 4.079868 7.280077 5.199174 4.727964 26 C 9.107093 9.076799 2.508179 10.473843 10.449672 27 C 8.054329 7.461386 2.478636 9.351284 8.836005 28 C 10.293580 10.057473 3.777463 11.650053 11.440354 29 C 9.370693 8.620133 3.758614 10.647367 9.980395 30 C 10.414947 9.856685 4.267143 11.732221 11.231221 31 C 11.754569 11.065544 5.695635 13.054894 12.427132 32 H 2.755088 3.857874 4.315297 3.989426 4.831243 33 H 4.123375 4.468597 3.614139 5.446751 5.718470 34 H 2.908923 4.160681 4.715607 4.188683 5.155365 35 H 4.549886 3.809612 4.075509 5.571528 4.968336 36 H 3.360690 2.987451 5.339864 4.147648 3.837840 37 H 4.551788 4.617568 4.323268 5.521047 5.573451 38 H 3.982394 2.865561 4.858826 5.029501 4.178074 39 H 3.355225 1.084342 6.524617 3.870443 2.149109 40 H 2.154275 3.869964 8.651992 1.083860 3.414844 41 H 3.846591 2.167041 8.857550 3.404544 1.084609 42 H 3.349398 4.590745 7.111413 3.981770 5.089615 43 H 7.567872 8.279250 2.219744 8.922564 9.548808 44 H 5.484763 4.604816 7.995169 5.959439 5.139282 45 H 9.246092 9.484353 2.740924 10.618364 10.833917 46 H 7.275697 6.488800 2.666217 8.526409 7.851509 47 H 11.234816 11.094555 4.655228 12.601140 12.476829 48 H 9.698097 8.689657 4.628241 10.916159 10.012391 21 22 23 24 25 21 C 0.000000 22 C 6.854909 0.000000 23 C 4.711904 8.835532 0.000000 24 C 7.861851 2.536287 9.745708 0.000000 25 C 2.089930 7.649964 5.229842 8.001295 0.000000 26 C 8.957699 3.029714 11.059420 1.403645 9.170258 27 C 7.985649 3.768278 9.670447 1.403645 7.770545 28 C 10.005113 4.411366 12.148636 2.425168 10.005903 29 C 9.141757 4.951333 10.893010 2.426063 8.735351 30 C 10.090913 5.212437 12.076352 2.799647 9.810749 31 C 11.326441 6.617253 13.335698 4.228165 10.896856 32 H 4.798171 4.233662 4.857784 5.688928 5.924806 33 H 3.247058 3.775655 6.101184 4.633323 3.890035 34 H 2.645670 4.499184 5.139091 5.984010 4.132650 35 H 6.305114 4.871864 5.718618 4.864508 6.452267 36 H 5.961837 5.803153 4.322489 6.375418 6.415707 37 H 6.876335 4.697594 5.948788 5.370068 7.496947 38 H 3.670768 5.579707 5.075585 5.537411 3.128680 39 H 4.553362 7.206788 3.374950 7.310339 4.101747 40 H 4.639046 8.531366 2.164118 9.965977 5.934216 41 H 5.518928 9.390361 2.146771 9.746288 5.202772 42 H 1.080768 6.923831 4.803577 8.249669 3.149825 43 H 7.585347 1.081207 9.808474 2.945829 8.443650 44 H 3.135293 8.478591 5.778498 8.579579 1.081222 45 H 9.136102 2.738339 11.322837 2.164600 9.573121 46 H 7.328013 4.029273 8.749344 2.148206 7.003755 47 H 10.887693 5.076321 13.148819 3.409846 10.947947 48 H 9.444483 5.892915 11.028012 3.411110 8.809390 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792210 0.000000 29 C 2.793179 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810236 6.134642 8.076418 7.513005 8.386374 33 H 5.733299 4.914302 6.827671 6.153689 7.010964 34 H 7.026757 6.430968 8.246844 7.743949 8.565832 35 H 6.188371 4.661068 7.126254 5.841739 6.980205 36 H 7.661367 6.340568 8.715806 7.574652 8.680637 37 H 6.510280 5.573258 7.606736 6.817514 7.743374 38 H 6.875498 5.165597 7.722997 6.241821 7.450010 39 H 8.704372 6.882217 9.575842 7.947011 9.242045 40 H 11.150458 10.191416 12.376067 11.515549 12.546372 41 H 11.133227 9.364259 12.048108 10.426720 11.729588 42 H 9.280879 8.533750 10.410177 9.747766 10.624982 43 H 2.927306 4.311256 4.259202 5.312315 5.292507 44 H 9.751221 8.198487 10.478590 9.044843 10.157500 45 H 1.085269 3.406958 2.133505 3.878319 3.390335 46 H 3.396531 1.084708 3.876823 2.149076 3.398894 47 H 2.149272 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785102 0.000000 33 H 8.325957 3.300388 0.000000 34 H 9.928854 2.577801 1.778433 0.000000 35 H 8.219413 3.061651 4.290613 4.728209 0.000000 36 H 9.955535 2.501002 4.743376 4.519633 1.775642 37 H 9.049164 2.483691 4.906187 4.855788 1.774290 38 H 8.615335 4.033257 2.567349 3.474025 3.487579 39 H 10.381801 4.311455 4.507714 4.620889 3.491878 40 H 13.896044 4.521079 6.125939 4.662153 6.451344 41 H 12.859679 5.809633 6.569739 6.158735 5.526023 42 H 11.908305 4.727453 3.640685 2.544106 6.712388 43 H 6.626495 5.172171 4.590995 5.264647 5.934593 44 H 11.149316 6.857870 4.780046 5.184270 7.047476 45 H 4.583032 6.842484 5.944148 7.049186 6.648341 46 H 4.597485 5.563509 4.416727 5.919010 3.817563 47 H 2.673820 8.957092 7.722194 9.092528 8.142428 48 H 2.673393 8.041891 6.640761 8.270301 6.066524 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984044 4.822246 0.000000 39 H 3.135897 4.673757 2.393824 0.000000 40 H 4.959338 6.179462 6.006797 4.954225 0.000000 41 H 4.506363 6.275441 4.730854 2.500941 4.303269 42 H 6.195817 7.016404 4.496491 5.224152 4.235902 43 H 6.849126 5.674712 6.556663 8.261446 9.376784 44 H 7.091942 8.242657 3.647377 4.458257 6.725784 45 H 7.970416 6.712500 7.409761 9.223436 11.207507 46 H 5.513928 4.973781 4.245180 5.854858 9.417210 47 H 9.700707 8.515432 8.758330 10.638161 13.290847 48 H 7.822121 7.236924 6.327161 7.911212 11.840869 41 42 43 44 45 41 H 0.000000 42 H 5.988987 0.000000 43 H 10.433248 7.588490 0.000000 44 H 5.407820 4.166997 9.274792 0.000000 45 H 11.589829 9.338829 2.280779 10.236453 0.000000 46 H 8.335075 7.938695 4.777875 7.403171 4.298962 47 H 13.105213 11.248175 4.715758 11.429800 2.459316 48 H 10.352231 10.139511 6.332189 8.998622 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865699 0.0627915 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0818804931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0276260840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2995. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3653 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 3399 3139. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001182 -0.000001763 -0.000001602 2 9 0.000000767 -0.000001249 0.000000925 3 9 -0.000000846 0.000000844 0.000002742 4 8 -0.000000517 0.000000732 0.000000325 5 7 0.000000274 -0.000000665 0.000002477 6 7 0.000000271 -0.000000094 -0.000001437 7 7 -0.000000210 0.000000152 0.000002718 8 7 0.000000429 -0.000000369 0.000003952 9 7 -0.000000880 0.000001288 -0.000003488 10 6 -0.000000002 -0.000000144 0.000000854 11 6 0.000000177 -0.000000119 -0.000000648 12 6 0.000000616 -0.000000599 0.000001218 13 6 -0.000000239 0.000000279 0.000000893 14 6 -0.000000401 0.000000447 -0.000001288 15 6 0.000000515 -0.000000637 -0.000000842 16 6 0.000000226 -0.000000448 0.000001663 17 6 -0.000000825 0.000001105 0.000001577 18 6 0.000000253 -0.000000720 -0.000001995 19 6 0.000000127 -0.000000190 0.000001945 20 6 -0.000001124 0.000001301 0.000002108 21 6 0.000000850 -0.000001126 0.000003260 22 6 0.000001255 -0.000001628 -0.000001822 23 6 -0.000000288 0.000000764 0.000002158 24 6 0.000000334 -0.000000287 -0.000002279 25 6 -0.000000538 0.000000364 0.000003929 26 6 0.000000795 -0.000000718 -0.000002888 27 6 -0.000000431 0.000000662 -0.000002121 28 6 0.000000250 -0.000000422 -0.000003174 29 6 -0.000000587 0.000001015 -0.000002135 30 6 -0.000000300 0.000000555 -0.000002966 31 6 -0.000000688 0.000000914 -0.000003179 32 1 0.000000565 -0.000000747 -0.000000572 33 1 0.000000552 -0.000000785 0.000000938 34 1 0.000000918 -0.000001433 0.000001073 35 1 -0.000000728 0.000001130 -0.000001339 36 1 -0.000000587 0.000000855 -0.000000894 37 1 -0.000000224 0.000000388 -0.000002113 38 1 -0.000000624 0.000000862 0.000001363 39 1 -0.000001155 0.000001612 0.000001429 40 1 0.000000473 -0.000000719 0.000002080 41 1 -0.000001517 0.000002016 0.000002330 42 1 0.000000987 -0.000001478 0.000003137 43 1 0.000001650 -0.000002126 -0.000002294 44 1 -0.000000590 0.000000700 0.000004306 45 1 0.000001072 -0.000001484 -0.000003105 46 1 -0.000000643 0.000000988 -0.000001464 47 1 0.000000601 -0.000000737 -0.000003690 48 1 -0.000001194 0.000001714 -0.000002066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004306 RMS 0.000001499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000062 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 5.96D-11 DEPred=-2.15D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00137 0.00262 0.00331 0.00376 0.00642 Eigenvalues --- 0.00694 0.01019 0.01217 0.01462 0.01540 Eigenvalues --- 0.01818 0.01900 0.01922 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02222 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02431 Eigenvalues --- 0.02478 0.02511 0.02793 0.03550 0.04059 Eigenvalues --- 0.04898 0.05096 0.05425 0.05619 0.05649 Eigenvalues --- 0.05681 0.05935 0.06290 0.06708 0.06878 Eigenvalues --- 0.07881 0.08507 0.08719 0.09178 0.12622 Eigenvalues --- 0.14091 0.14961 0.15547 0.15967 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16016 Eigenvalues --- 0.16069 0.16112 0.16250 0.16329 0.17251 Eigenvalues --- 0.17800 0.20003 0.20621 0.21730 0.22050 Eigenvalues --- 0.22516 0.22747 0.23127 0.23940 0.24187 Eigenvalues --- 0.24431 0.24682 0.24957 0.25005 0.25162 Eigenvalues --- 0.25314 0.25819 0.25900 0.26444 0.27454 Eigenvalues --- 0.28019 0.28733 0.30672 0.31929 0.32089 Eigenvalues --- 0.32927 0.33692 0.34268 0.34448 0.34452 Eigenvalues --- 0.34589 0.34657 0.34896 0.35212 0.35339 Eigenvalues --- 0.35364 0.35375 0.35459 0.35552 0.35560 Eigenvalues --- 0.35711 0.35918 0.35970 0.36133 0.36254 Eigenvalues --- 0.37236 0.41040 0.41751 0.42326 0.42679 Eigenvalues --- 0.43249 0.44506 0.44958 0.45496 0.45905 Eigenvalues --- 0.46546 0.46595 0.47225 0.47434 0.47713 Eigenvalues --- 0.48775 0.49130 0.49744 0.49840 0.52267 Eigenvalues --- 0.53007 0.53795 0.55257 0.56506 0.61180 Eigenvalues --- 0.63320 0.67104 1.26371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-7.02879129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40060 0.59940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30534 -0.00000 -0.00000 -0.00000 -0.00000 3.30533 R2 3.23608 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 -0.00000 0.00000 2.73034 R9 2.53359 -0.00000 -0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45217 R11 2.59998 -0.00000 -0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 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-0.00000 -0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 -0.00000 -0.00000 -0.00000 -0.00000 3.13914 D101 -3.13182 0.00000 0.00000 0.00000 0.00000 -3.13182 D102 0.02227 0.00000 0.00001 0.00000 0.00001 0.02228 D103 0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12132 0.00000 0.00001 -0.00000 0.00000 -3.12131 D105 3.13354 -0.00000 -0.00000 -0.00000 -0.00000 3.13354 D106 -0.00441 -0.00000 -0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00610 -0.00000 -0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 -0.00000 0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 -0.00000 0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 -0.00000 0.00000 -3.13962 D111 3.12502 0.00000 -0.00000 0.00000 -0.00000 3.12502 D112 -0.01036 -0.00000 -0.00000 0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 -0.00000 0.00000 0.00093 D114 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 -0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 -0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.528170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631683 2.627289 2 9 0 -3.562805 -1.020803 1.750585 3 9 0 -6.953373 -0.906721 -1.482019 4 8 0 -0.769935 0.276660 -1.202650 5 7 0 -2.140108 1.986268 0.764614 6 7 0 1.556665 -1.067905 0.257501 7 7 0 -1.856147 2.696934 -0.348545 8 7 0 -3.727603 3.486287 0.631674 9 7 0 8.614644 0.925697 -1.746740 10 6 0 -1.498096 -0.215772 -0.101165 11 6 0 -0.872857 -1.581960 0.305564 12 6 0 -1.383122 0.793854 1.069013 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802209 -2.535805 -0.888261 15 6 0 0.489650 -1.405095 0.914493 16 6 0 -3.934390 -0.804868 0.467160 17 6 0 -3.417724 -0.206986 -1.772071 18 6 0 2.656357 -0.963621 1.077726 19 6 0 -5.274434 -0.975577 0.157835 20 6 0 -4.752174 -0.367036 -2.134491 21 6 0 -3.262351 2.458915 1.325599 22 6 0 2.412400 -1.232683 2.402215 23 6 0 -5.660137 -0.748949 -1.156826 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836983 3.584901 -0.382917 26 6 0 5.139965 -0.644394 1.221757 27 6 0 3.983775 -0.110249 -0.833649 28 6 0 6.343016 -0.258725 0.652413 29 6 0 5.181415 0.276577 -1.414897 30 6 0 6.368679 0.205266 -0.671809 31 6 0 7.606504 0.602146 -1.264212 32 1 0 -1.530520 -2.008505 1.069786 33 1 0 -0.332807 1.064113 1.200464 34 1 0 -1.767358 0.383375 2.001390 35 1 0 -0.134128 -2.134885 -1.651946 36 1 0 -1.794077 -2.674778 -1.326385 37 1 0 -0.424083 -3.510682 -0.569719 38 1 0 -0.986164 1.226170 -1.277066 39 1 0 -2.686430 0.085491 -2.517366 40 1 0 -5.988631 -1.272240 0.917220 41 1 0 -5.088478 -0.200745 -3.152147 42 1 0 -3.688663 2.036074 2.224221 43 1 0 3.095736 -1.208281 3.239750 44 1 0 -2.901164 4.328372 -1.165333 45 1 0 5.137408 -1.015853 2.241474 46 1 0 3.058499 -0.057256 -1.397249 47 1 0 7.264471 -0.319055 1.222495 48 1 0 5.205239 0.635539 -2.438878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771793 4.686011 0.000000 4 O 4.545119 4.266747 6.301852 0.000000 5 N 4.998338 3.469679 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821957 7 N 5.869330 4.597890 6.344509 2.786947 1.350853 8 N 7.094770 4.646824 5.845666 4.734368 2.188120 9 N 9.345098 12.818361 15.677722 9.422717 11.094882 10 C 3.815610 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593675 2.916940 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952768 4.108482 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835193 2.982810 4.294117 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588514 18 C 2.536675 6.255716 9.944971 4.298592 5.639678 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140157 4.556944 21 C 5.884352 3.518426 5.730084 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039884 5.811086 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624506 11.079230 5.080037 6.605363 25 C 7.016358 5.127490 6.190909 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453915 7.754278 27 C 4.966935 8.028589 10.985261 4.783683 6.667217 28 C 6.076924 9.995601 13.482198 7.370344 8.775875 29 C 6.285608 9.389614 12.192529 5.955133 7.828027 30 C 6.759392 10.295903 13.392910 7.158681 8.811058 31 C 8.183901 11.682312 14.639472 8.382987 10.051288 32 H 2.797331 2.359920 6.093683 3.311259 4.052522 33 H 3.240757 3.883605 7.410249 2.566344 2.075253 34 H 3.294180 2.293087 6.379125 3.357397 2.058598 35 H 4.400993 4.957239 6.931044 2.534101 5.181469 36 H 4.822334 3.915581 5.456060 3.126526 5.120290 37 H 3.893472 4.629782 7.088338 3.855409 5.911146 38 H 5.144766 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331947 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781558 3.095911 5.749312 4.833007 2.128604 43 H 2.449300 6.825608 11.107233 6.073169 6.614038 44 H 7.957862 6.128133 6.627736 4.578198 3.128794 45 H 4.435003 8.714052 12.651613 6.959116 8.009750 46 H 4.893673 7.394521 10.048201 3.847892 5.989588 47 H 6.780416 10.862837 14.484711 8.413555 9.693827 48 H 7.109544 9.857670 12.293331 6.112263 8.126559 6 7 8 9 10 6 N 0.000000 7 N 5.117479 0.000000 8 N 6.985997 2.255273 0.000000 9 N 7.603058 10.711194 12.827491 0.000000 10 C 3.191604 2.945038 4.383263 10.309140 0.000000 11 C 2.483776 4.438879 5.826066 10.025615 1.556541 12 C 3.573100 2.419698 3.596811 10.387548 1.549800 13 C 4.631685 3.311440 4.126224 11.734242 1.531784 14 C 3.005294 5.365038 6.865400 10.069563 2.546827 15 C 1.297635 4.891285 6.464583 8.861731 2.529266 16 C 5.501348 4.152960 4.299283 12.859799 2.570127 17 C 5.441038 3.591336 4.417497 12.085590 2.544990 18 C 1.375851 5.983026 7.794587 6.859177 4.382755 19 C 6.832450 5.042662 4.746097 14.147393 3.860714 20 C 6.783384 4.578699 4.852784 13.434780 3.840093 21 C 6.066483 2.199278 1.324191 12.363374 3.507450 22 C 2.315002 6.420986 7.943748 7.767899 4.753210 23 C 7.360998 5.195937 4.987047 14.384776 4.326810 24 C 2.449058 6.710302 8.679667 5.391720 5.485406 25 C 6.431398 1.323521 1.353633 11.835165 4.039445 26 C 3.734862 7.910493 9.800228 4.832240 6.782160 27 C 2.828176 6.497714 8.634095 4.832376 5.531599 28 C 4.870306 8.772919 10.744436 3.509854 7.877358 29 C 4.212287 7.518145 9.688203 3.509777 6.825259 30 C 5.063602 8.600039 10.695751 2.592074 7.898675 31 C 6.457959 9.734903 11.847980 1.163556 9.214956 32 H 3.327949 4.925327 5.933958 10.930082 2.141511 33 H 3.000797 2.717738 4.208930 9.421361 2.165697 34 H 4.024486 3.298884 3.917492 11.051179 2.202775 35 H 2.764637 5.292511 7.051635 9.269150 2.819278 36 H 4.039580 5.460340 6.747684 11.021868 2.763237 37 H 3.251895 6.374498 7.830336 10.137328 3.497068 38 H 3.752820 1.944779 4.033224 9.616984 1.929771 39 H 5.199429 3.494680 4.750358 11.358436 2.709414 40 H 7.576839 5.868043 5.276113 15.006107 4.724208 41 H 7.519015 5.167657 5.455592 13.820983 4.711640 42 H 6.404384 3.227070 2.154261 12.975855 3.908557 43 H 3.358906 7.255874 8.683258 7.738041 5.766288 44 H 7.142584 2.102568 2.149731 12.022065 4.873427 45 H 4.093969 8.330834 10.072196 5.636189 7.082232 46 H 2.452573 5.730539 7.919874 5.653237 4.739991 47 H 5.837041 9.733963 11.647119 3.491236 8.862581 48 H 4.846058 7.647353 9.866646 3.491029 7.150128 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855057 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826730 4.486927 17 C 3.561386 3.634976 1.395890 3.611847 4.890876 18 C 3.665233 4.405245 5.861518 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152284 21 C 4.804042 2.523840 3.402374 5.991719 5.401583 22 C 3.912909 4.504472 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529300 6.983054 5.318080 3.578093 25 C 5.570301 3.465799 4.006722 6.469831 6.135946 26 C 6.154062 6.681508 8.288638 6.583240 4.722130 27 C 5.201021 5.765510 6.972094 5.365814 4.116010 28 C 7.344391 7.808629 9.383130 7.655914 5.970322 29 C 6.562649 7.037793 8.237599 6.632541 5.501521 30 C 7.522585 7.966638 9.363553 7.679972 6.298619 31 C 8.895734 9.289460 10.657355 8.983014 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745633 1.088787 2.860741 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702873 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616001 4.907850 40 H 5.161511 5.050001 3.426973 5.635187 6.479644 41 H 5.624498 5.704129 3.426542 5.380500 7.007391 42 H 4.969927 2.862366 3.712010 6.238688 5.569141 43 H 4.949628 5.364775 7.153590 5.830675 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339678 6.867825 8.570202 6.883644 4.849128 46 H 4.547511 5.151197 6.112422 4.615987 3.709421 47 H 8.285639 8.720263 10.375139 8.627897 6.868228 48 H 7.027981 7.465712 8.477392 6.967874 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620872 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089832 6.841514 4.148239 4.709330 22 C 6.649001 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604020 4.079879 7.280064 5.199186 4.727977 26 C 9.107090 9.076804 2.508179 10.473840 10.449677 27 C 8.054312 7.461380 2.478636 9.351272 8.836003 28 C 10.293574 10.057477 3.777463 11.650049 11.440359 29 C 9.370675 8.620127 3.758614 10.647354 9.980393 30 C 10.414934 9.856684 4.267143 11.732212 11.231222 31 C 11.754555 11.065542 5.695635 13.054884 12.427132 32 H 2.755085 3.857870 4.315297 3.989422 4.831238 33 H 4.123375 4.468598 3.614121 5.446751 5.718472 34 H 2.908919 4.160679 4.715592 4.188679 5.155362 35 H 4.549895 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987452 5.339866 4.147660 3.837845 37 H 4.551791 4.617569 4.323275 5.521051 5.573454 38 H 3.982395 2.865562 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651985 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349417 4.590760 7.111393 3.981792 5.089633 43 H 7.567871 8.279257 2.219744 8.922561 9.548814 44 H 5.484773 4.604827 7.995158 5.959451 5.139295 45 H 9.246093 9.484361 2.740922 10.618363 10.833922 46 H 7.275674 6.488788 2.666217 8.526392 7.851503 47 H 11.234814 11.094561 4.655227 12.601138 12.476836 48 H 9.698074 8.689647 4.628241 10.916142 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861815 2.536287 9.745706 0.000000 25 C 2.089930 7.649975 5.229855 8.001263 0.000000 26 C 8.957691 3.029716 11.059421 1.403645 9.170257 27 C 7.985569 3.768275 9.670441 1.403645 7.770460 28 C 10.005090 4.411366 12.148636 2.425168 10.005886 29 C 9.141668 4.951329 10.893004 2.426062 8.735256 30 C 10.090854 5.212434 12.076348 2.799646 9.810689 31 C 11.326373 6.617251 13.335695 4.228164 10.896786 32 H 4.798179 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775664 6.101185 4.633291 3.890035 34 H 2.645670 4.499187 5.139087 5.983986 4.132650 35 H 6.305122 4.871858 5.718631 4.864515 6.452272 36 H 5.961850 5.803150 4.322498 6.375425 6.415713 37 H 6.876343 4.697586 5.948792 5.370086 7.496952 38 H 3.670770 5.579723 5.075586 5.537401 3.128681 39 H 4.553373 7.206798 3.374950 7.310343 4.101756 40 H 4.639062 8.531360 2.164118 9.965968 5.934228 41 H 5.518943 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923830 4.803597 8.249633 3.149825 43 H 7.585353 1.081207 9.808475 2.945826 8.443665 44 H 3.135293 8.478602 5.778511 8.579549 1.081222 45 H 9.136126 2.738343 11.322838 2.164599 9.573155 46 H 7.327903 4.029268 8.749334 2.148206 7.003634 47 H 10.887688 5.076323 13.148821 3.409846 10.947950 48 H 9.444367 5.892910 11.028003 3.411110 8.809259 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733296 4.914227 6.827655 6.153614 7.010916 34 H 7.026752 6.430913 8.246830 7.743892 8.565794 35 H 6.188359 4.661104 7.126250 5.841775 6.980220 36 H 7.661359 6.340597 8.715804 7.574682 8.680652 37 H 6.510271 5.573314 7.606738 6.817570 7.743405 38 H 6.875506 5.165553 7.722997 6.241775 7.449987 39 H 8.704380 6.882213 9.575849 7.947008 9.242047 40 H 11.150453 10.191401 12.376060 11.515534 12.546361 41 H 11.133234 9.364262 12.048116 10.426724 11.729594 42 H 9.280868 8.533673 10.410152 9.747681 10.624923 43 H 2.927309 4.311249 4.259202 5.312307 5.292501 44 H 9.751223 8.198400 10.478574 9.044744 10.157439 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325905 3.300390 0.000000 34 H 9.928812 2.577803 1.778433 0.000000 35 H 8.219432 3.061651 4.290607 4.728207 0.000000 36 H 9.955552 2.501003 4.743373 4.519635 1.775642 37 H 9.049199 2.483690 4.906183 4.855788 1.774291 38 H 8.615307 4.033257 2.567352 3.474024 3.487577 39 H 10.381802 4.311450 4.507716 4.620886 3.491886 40 H 13.896031 4.521075 6.125939 4.662149 6.451355 41 H 12.859685 5.809628 6.569741 6.158732 5.526037 42 H 11.908237 4.727465 3.640681 2.544107 6.712398 43 H 6.626488 5.172170 4.591009 5.264654 5.934586 44 H 11.149243 6.857873 4.780046 5.184270 7.047480 45 H 4.583032 6.842476 5.944175 7.049204 6.648312 46 H 4.597484 5.563517 4.416620 5.918935 3.817627 47 H 2.673820 8.957088 7.722194 9.092526 8.142415 48 H 2.673393 8.041899 6.640665 8.270228 6.066576 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135891 4.673757 2.393825 0.000000 40 H 4.959351 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730855 2.500942 4.303269 42 H 6.195837 7.016416 4.496494 5.224164 4.235924 43 H 6.849122 5.674701 6.556683 8.261457 9.376778 44 H 7.091945 8.242661 3.647377 4.458267 6.725796 45 H 7.970391 6.712464 7.409786 9.223446 11.207504 46 H 5.513976 4.973865 4.245106 5.854848 9.417192 47 H 9.700697 8.515421 8.758340 10.638170 13.290842 48 H 7.822165 7.237000 6.327095 7.911204 11.840851 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433256 7.588492 0.000000 44 H 5.407834 4.166997 9.274809 0.000000 45 H 11.589836 9.338848 2.280792 10.236489 0.000000 46 H 8.335075 7.938594 4.777866 7.403046 4.298962 47 H 13.105222 11.248166 4.715760 11.429805 2.459317 48 H 10.352233 10.139402 6.332179 8.998483 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0819937368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0277393875 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3034 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1466 488. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001316 -0.000001753 -0.000001401 2 9 0.000000874 -0.000001245 0.000001091 3 9 -0.000000688 0.000000875 0.000002760 4 8 -0.000000573 0.000000762 0.000000591 5 7 0.000000228 -0.000000525 0.000002468 6 7 0.000000115 -0.000000176 -0.000001480 7 7 -0.000000134 0.000000223 0.000002689 8 7 0.000000253 -0.000000600 0.000004251 9 7 -0.000000881 0.000001253 -0.000003477 10 6 -0.000000060 0.000000037 0.000000597 11 6 0.000000181 -0.000000258 -0.000000651 12 6 0.000000532 -0.000000796 0.000001223 13 6 -0.000000221 0.000000251 0.000001187 14 6 -0.000000381 0.000000588 -0.000001284 15 6 0.000000507 -0.000000601 -0.000001146 16 6 0.000000244 -0.000000358 0.000001290 17 6 -0.000000806 0.000001122 0.000001571 18 6 0.000000536 -0.000000694 -0.000001912 19 6 0.000000101 -0.000000201 0.000001906 20 6 -0.000000997 0.000001348 0.000002053 21 6 0.000000590 -0.000000932 0.000003235 22 6 0.000001143 -0.000001591 -0.000001897 23 6 -0.000000559 0.000000656 0.000002300 24 6 0.000000294 -0.000000275 -0.000002246 25 6 -0.000000196 0.000000226 0.000003721 26 6 0.000000574 -0.000000745 -0.000002869 27 6 -0.000000396 0.000000582 -0.000001943 28 6 0.000000315 -0.000000349 -0.000003180 29 6 -0.000000665 0.000001002 -0.000002299 30 6 -0.000000332 0.000000525 -0.000002900 31 6 -0.000000540 0.000000975 -0.000003255 32 1 0.000000559 -0.000000754 -0.000000568 33 1 0.000000585 -0.000000819 0.000000900 34 1 0.000000972 -0.000001363 0.000001119 35 1 -0.000000765 0.000001081 -0.000001320 36 1 -0.000000581 0.000000845 -0.000000895 37 1 -0.000000212 0.000000357 -0.000002116 38 1 -0.000000622 0.000000832 0.000001324 39 1 -0.000001205 0.000001633 0.000001374 40 1 0.000000475 -0.000000717 0.000002052 41 1 -0.000001507 0.000002022 0.000002327 42 1 0.000001076 -0.000001535 0.000003103 43 1 0.000001585 -0.000002137 -0.000002268 44 1 -0.000000620 0.000000735 0.000004308 45 1 0.000001106 -0.000001429 -0.000003122 46 1 -0.000000669 0.000000958 -0.000001491 47 1 0.000000613 -0.000000717 -0.000003672 48 1 -0.000001166 0.000001681 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004308 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 DE= -9.05D-11 DEPred=-3.53D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00106 0.00227 0.00351 0.00375 0.00650 Eigenvalues --- 0.00692 0.01021 0.01249 0.01461 0.01541 Eigenvalues --- 0.01816 0.01901 0.01925 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02436 Eigenvalues --- 0.02480 0.02512 0.02793 0.03544 0.04071 Eigenvalues --- 0.04903 0.05151 0.05438 0.05621 0.05651 Eigenvalues --- 0.05681 0.05940 0.06297 0.06714 0.06862 Eigenvalues --- 0.07877 0.08542 0.08730 0.09189 0.12668 Eigenvalues --- 0.14431 0.14985 0.15694 0.15970 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16072 0.16112 0.16295 0.16336 0.17266 Eigenvalues --- 0.17836 0.20018 0.20654 0.21903 0.22060 Eigenvalues --- 0.22554 0.22758 0.23195 0.23957 0.24218 Eigenvalues --- 0.24493 0.24696 0.24953 0.25003 0.25162 Eigenvalues --- 0.25345 0.25845 0.25925 0.26464 0.27476 Eigenvalues --- 0.28007 0.28741 0.30699 0.31993 0.32239 Eigenvalues --- 0.32973 0.33703 0.34274 0.34452 0.34460 Eigenvalues --- 0.34598 0.34672 0.34889 0.35270 0.35341 Eigenvalues --- 0.35366 0.35395 0.35465 0.35552 0.35588 Eigenvalues --- 0.35713 0.35926 0.35976 0.36168 0.36278 Eigenvalues --- 0.37259 0.41144 0.41773 0.42352 0.42760 Eigenvalues --- 0.43259 0.44618 0.45011 0.45613 0.46046 Eigenvalues --- 0.46554 0.46820 0.47303 0.47443 0.47758 Eigenvalues --- 0.49139 0.49222 0.49770 0.50071 0.52271 Eigenvalues --- 0.53171 0.53865 0.55467 0.56551 0.61254 Eigenvalues --- 0.63315 0.67254 1.26465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.12328397D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70388 0.29612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 0.00000 -0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 -0.00000 -0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 -0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 0.00000 0.00000 -0.00000 0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 0.00000 0.00000 -0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 -0.00000 0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 -0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 -0.00000 0.00000 0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 -0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 -0.00000 0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 -0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 -0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 0.00000 0.00000 -0.00000 0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 0.00000 2.61885 R30 2.63054 0.00000 -0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 -0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 -0.00000 0.00000 0.00000 2.77361 R34 2.62424 -0.00000 -0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 -0.00000 -0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 -0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R40 2.65250 -0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 -0.00000 0.00000 0.00000 2.65250 R42 2.04321 0.00000 -0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 -0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 -0.00000 0.00000 -0.00000 2.65203 R48 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 -0.00000 0.00000 -0.00000 2.05099 R51 2.69951 0.00000 0.00000 -0.00000 0.00000 2.69951 A1 1.56213 -0.00000 -0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 -0.00000 0.00000 -0.00000 0.00000 1.85967 A3 2.09169 0.00000 -0.00000 0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 -0.00000 0.00000 -0.00000 2.26704 A6 1.95529 -0.00000 0.00000 -0.00000 0.00000 1.95529 A7 1.79115 -0.00000 -0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 -0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 -0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 -0.00000 0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 -0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 -0.00000 0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 -0.00000 -0.00000 -0.00000 -0.00000 1.91526 A15 1.94112 0.00000 -0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 -0.00000 -0.00000 0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 -0.00000 0.00000 0.00000 1.85780 A18 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 0.00000 1.88352 A21 1.91739 0.00000 -0.00000 0.00000 -0.00000 1.91739 A22 1.90170 -0.00000 -0.00000 0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 0.00000 -0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90658 0.00000 -0.00000 0.00000 0.00000 1.90658 A27 2.14221 0.00000 -0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 0.00000 2.10629 A29 2.03463 -0.00000 -0.00000 0.00000 -0.00000 2.03463 A30 1.92349 -0.00000 0.00000 -0.00000 0.00000 1.92349 A31 1.92852 0.00000 -0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 -0.00000 0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 -0.00000 0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 -0.00000 0.00000 -0.00000 1.89365 A36 1.98368 0.00000 -0.00000 0.00000 -0.00000 1.98368 A37 2.12102 0.00000 0.00000 0.00000 0.00000 2.12102 A38 2.17844 -0.00000 0.00000 -0.00000 -0.00000 2.17844 A39 2.08190 -0.00000 -0.00000 0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 0.00000 0.00000 -0.00000 0.00000 2.15531 A42 2.13215 -0.00000 -0.00000 0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 -0.00000 0.00000 2.05825 A44 2.09276 -0.00000 -0.00000 0.00000 -0.00000 2.09276 A45 2.00216 0.00000 -0.00000 0.00000 -0.00000 2.00216 A46 2.07486 -0.00000 -0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 0.00000 0.00000 -0.00000 0.00000 2.20608 A48 2.04853 -0.00000 -0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 -0.00000 0.00000 0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 0.00000 2.06622 A52 2.12222 0.00000 -0.00000 0.00000 -0.00000 2.12222 A53 2.09474 0.00000 -0.00000 0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 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2.07383 0.00000 -0.00000 0.00000 -0.00000 2.07383 A74 2.10070 -0.00000 -0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A76 2.10117 0.00000 -0.00000 0.00000 -0.00000 2.10117 A77 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A78 2.08865 -0.00000 -0.00000 0.00000 0.00000 2.08865 A79 2.10230 0.00000 0.00000 -0.00000 0.00000 2.10230 A80 2.09224 -0.00000 -0.00000 0.00000 -0.00000 2.09224 A81 2.09589 -0.00000 -0.00000 -0.00000 -0.00000 2.09589 A82 2.09324 0.00000 -0.00000 0.00000 0.00000 2.09324 A83 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A84 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 -0.00000 0.00000 0.00512 D2 -3.12673 0.00000 0.00000 -0.00000 0.00000 -3.12673 D3 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D4 3.12628 0.00000 0.00000 0.00000 0.00000 3.12628 D5 -2.85343 0.00000 -0.00000 0.00000 -0.00000 -2.85343 D6 -0.76882 -0.00000 -0.00000 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D114 -3.13839 -0.00000 -0.00000 -0.00000 -0.00000 -3.13840 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D119 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-5.609619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631670 2.627291 2 9 0 -3.562807 -1.020811 1.750581 3 9 0 -6.953369 -0.906725 -1.482030 4 8 0 -0.769935 0.276671 -1.202643 5 7 0 -2.140118 1.986267 0.764624 6 7 0 1.556668 -1.067902 0.257501 7 7 0 -1.856155 2.696939 -0.348532 8 7 0 -3.727618 3.486280 0.631684 9 7 0 8.614651 0.925672 -1.746749 10 6 0 -1.498097 -0.215767 -0.101162 11 6 0 -0.872855 -1.581955 0.305564 12 6 0 -1.383128 0.793855 1.069020 13 6 0 -2.971802 -0.418680 -0.466374 14 6 0 -0.802205 -2.535797 -0.888263 15 6 0 0.489652 -1.405089 0.914493 16 6 0 -3.934390 -0.804872 0.467155 17 6 0 -3.417721 -0.206979 -1.772072 18 6 0 2.656359 -0.963616 1.077725 19 6 0 -5.274433 -0.975583 0.157827 20 6 0 -4.752170 -0.367031 -2.134495 21 6 0 -3.262365 2.458907 1.325606 22 6 0 2.412401 -1.232673 2.402216 23 6 0 -5.660134 -0.748951 -1.156834 24 6 0 3.943580 -0.572026 0.491251 25 6 0 -2.836995 3.584902 -0.382904 26 6 0 5.139966 -0.644378 1.221761 27 6 0 3.983782 -0.110269 -0.833657 28 6 0 6.343018 -0.258715 0.652415 29 6 0 5.181422 0.276550 -1.414908 30 6 0 6.368685 0.205254 -0.671815 31 6 0 7.606510 0.602128 -1.264220 32 1 0 -1.530517 -2.008503 1.069784 33 1 0 -0.332814 1.064117 1.200474 34 1 0 -1.767364 0.383371 2.001395 35 1 0 -0.134126 -2.134873 -1.651948 36 1 0 -1.794073 -2.674772 -1.326387 37 1 0 -0.424076 -3.510674 -0.569725 38 1 0 -0.986166 1.226180 -1.277056 39 1 0 -2.686427 0.085502 -2.517364 40 1 0 -5.988631 -1.272251 0.917209 41 1 0 -5.088472 -0.200737 -3.152151 42 1 0 -3.688678 2.036060 2.224225 43 1 0 3.095736 -1.208269 3.239751 44 1 0 -2.901176 4.328376 -1.165317 45 1 0 5.137407 -1.015820 2.241484 46 1 0 3.058507 -0.057288 -1.397262 47 1 0 7.264471 -0.319034 1.222502 48 1 0 5.205249 0.635496 -2.438894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771794 4.686011 0.000000 4 O 4.545113 4.266747 6.301852 0.000000 5 N 4.998331 3.469679 6.048491 2.944531 0.000000 6 N 2.562163 5.332966 8.687500 3.058263 4.821965 7 N 5.869322 4.597890 6.344509 2.786948 1.350853 8 N 7.094763 4.646822 5.845660 4.734368 2.188120 9 N 9.345098 12.818369 15.677723 9.422722 11.094904 10 C 3.815606 2.887918 5.669587 1.409247 2.451680 11 C 2.840208 3.104641 6.373702 2.395782 3.814302 12 C 3.593668 2.916940 6.358256 2.409137 1.444832 13 C 4.998599 2.372074 4.137948 2.423598 2.826806 14 C 3.952771 4.108479 6.390872 2.830168 4.997110 15 C 1.749108 4.155615 7.835193 2.982808 4.294118 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233548 3.618350 3.615878 2.751170 3.588513 18 C 2.536676 6.255720 9.944972 4.298591 5.639684 19 C 6.555261 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556942 21 C 5.884346 3.518424 5.730079 4.167302 1.340719 22 C 1.712463 6.014368 10.144518 5.039880 5.811085 23 C 7.506469 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624511 11.079231 5.080038 6.605375 25 C 7.016351 5.127489 6.190906 3.986114 2.087605 26 C 4.702530 8.726947 12.394678 6.453913 7.754282 27 C 4.966936 8.028597 10.985263 4.783690 6.667242 28 C 6.076924 9.995605 13.482198 7.370344 8.775883 29 C 6.285609 9.389622 12.192530 5.955141 7.828055 30 C 6.759392 10.295910 13.392911 7.158684 8.811077 31 C 8.183902 11.682320 14.639473 8.382991 10.051309 32 H 2.797332 2.359920 6.093685 3.311259 4.052521 33 H 3.240749 3.883606 7.410249 2.566344 2.075253 34 H 3.294175 2.293087 6.379126 3.357397 2.058598 35 H 4.400996 4.957237 6.931039 2.534102 5.181469 36 H 4.822336 3.915577 5.456056 3.126529 5.120289 37 H 3.893478 4.629781 7.088336 3.855410 5.911146 38 H 5.144759 4.566687 6.340253 0.976658 2.465319 39 H 6.427302 4.495255 4.501470 2.331947 3.831815 40 H 6.973471 2.577277 2.611642 5.841894 5.045026 41 H 8.347552 5.199707 2.601070 4.762170 5.368138 42 H 5.781553 3.095908 5.749306 4.833005 2.128604 43 H 2.449300 6.825611 11.107234 6.073164 6.614036 44 H 7.957854 6.128132 6.627733 4.578198 3.128794 45 H 4.435002 8.714054 12.651613 6.959111 8.009744 46 H 4.893674 7.394531 10.048203 3.847905 5.989622 47 H 6.780416 10.862841 14.484711 8.413553 9.693831 48 H 7.109545 9.857680 12.293332 6.112274 8.126594 6 7 8 9 10 6 N 0.000000 7 N 5.117486 0.000000 8 N 6.986005 2.255273 0.000000 9 N 7.603058 10.711217 12.827520 0.000000 10 C 3.191607 2.945039 4.383261 10.309147 0.000000 11 C 2.483776 4.438880 5.826065 10.025615 1.556542 12 C 3.573108 2.419698 3.596811 10.387565 1.549800 13 C 4.631687 3.311441 4.126221 11.734246 1.531784 14 C 3.005291 5.365039 6.865397 10.069555 2.546827 15 C 1.297635 4.891286 6.464583 8.861731 2.529266 16 C 5.501350 4.152961 4.299279 12.859805 2.570127 17 C 5.441038 3.591336 4.417492 12.085591 2.544990 18 C 1.375851 5.983031 7.794594 6.859177 4.382757 19 C 6.832452 5.042662 4.746093 14.147397 3.860714 20 C 6.783384 4.578699 4.852778 13.434780 3.840093 21 C 6.066491 2.199278 1.324191 12.363401 3.507448 22 C 2.315002 6.420984 7.943748 7.767900 4.753208 23 C 7.360998 5.195937 4.987042 14.384778 4.326809 24 C 2.449058 6.710312 8.679680 5.391720 5.485410 25 C 6.431406 1.323521 1.353633 11.835192 4.039445 26 C 3.734862 7.910494 9.800233 4.832240 6.782161 27 C 2.828175 6.497740 8.634123 4.832376 5.531607 28 C 4.870307 8.772925 10.744446 3.509854 7.877360 29 C 4.212286 7.518173 9.688235 3.509777 6.825268 30 C 5.063602 8.600058 10.695773 2.592074 7.898681 31 C 6.457959 9.734924 11.848006 1.163556 9.214962 32 H 3.327949 4.925327 5.933956 10.930081 2.141511 33 H 3.000807 2.717737 4.208930 9.421381 2.165697 34 H 4.024494 3.298884 3.917492 11.051195 2.202775 35 H 2.764635 5.292512 7.051633 9.269143 2.819277 36 H 4.039578 5.460342 6.747681 11.021861 2.763238 37 H 3.251889 6.374499 7.830334 10.137314 3.497068 38 H 3.752823 1.944780 4.033224 9.616995 1.929771 39 H 5.199429 3.494679 4.750354 11.358437 2.709414 40 H 7.576840 5.868043 5.276109 15.006112 4.724208 41 H 7.519015 5.167657 5.455586 13.820981 4.711640 42 H 6.404392 3.227069 2.154261 12.975881 3.908554 43 H 3.358906 7.255870 8.683258 7.738043 5.766286 44 H 7.142590 2.102568 2.149731 12.022094 4.873427 45 H 4.093970 8.330826 10.072191 5.636188 7.082230 46 H 2.452570 5.730576 7.919911 5.653237 4.740003 47 H 5.837041 9.733964 11.647124 3.491236 8.862581 48 H 4.846056 7.647391 9.866688 3.491030 7.150139 11 12 13 14 15 11 C 0.000000 12 C 2.547100 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060608 0.000000 15 C 1.502832 2.892497 3.855057 2.489443 0.000000 16 C 3.162747 3.070360 1.395420 3.826727 4.486928 17 C 3.561386 3.634975 1.395890 3.611846 4.890876 18 C 3.665233 4.405251 5.861519 4.277679 2.217242 19 C 4.445605 4.370749 2.449873 4.850711 5.829382 20 C 4.741203 4.791723 2.440288 4.675345 6.152283 21 C 4.804041 2.523840 3.402371 5.991717 5.401584 22 C 3.912909 4.504471 6.154757 4.781117 2.437214 23 C 5.074499 5.062357 2.795164 5.183090 6.522329 24 C 4.924681 5.529309 6.983056 5.318076 3.578093 25 C 5.570300 3.465799 4.006721 6.469831 6.135946 26 C 6.154063 6.681511 8.288638 6.583241 4.722130 27 C 5.201020 5.765530 6.972099 5.365803 4.116010 28 C 7.344392 7.808636 9.383131 7.655913 5.970322 29 C 6.562647 7.037814 8.237605 6.632530 5.501521 30 C 7.522585 7.966653 9.363557 7.679966 6.298619 31 C 8.895734 9.289476 10.657359 8.983007 7.708786 32 H 1.094758 2.806232 2.639057 2.154629 2.114073 33 H 2.845032 1.092465 3.455623 4.188380 2.618246 34 H 2.745633 1.088787 2.860742 4.219384 3.077998 35 H 2.164092 4.188213 3.521834 1.091002 2.740129 36 H 2.169367 4.235354 2.686376 1.093191 3.442243 37 H 2.165061 4.704703 4.007744 1.093085 2.733366 38 H 3.225391 2.418380 2.702873 3.786485 3.728875 39 H 3.746782 3.881044 2.131243 3.616001 4.907849 40 H 5.161511 5.050001 3.426973 5.635183 6.479646 41 H 5.624498 5.704128 3.426542 5.380499 7.007391 42 H 4.969925 2.862365 3.712006 6.238685 5.569143 43 H 4.949628 5.364773 7.153589 5.830676 3.498176 44 H 6.419469 4.448547 4.798755 7.183265 6.978248 45 H 6.339680 6.867821 8.570201 6.883650 4.849130 46 H 4.547508 5.151224 6.112429 4.615970 3.709420 47 H 8.285640 8.720266 10.375140 8.627899 6.868228 48 H 7.027979 7.465738 8.477399 6.967859 6.135638 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620874 6.751910 0.000000 19 C 1.385836 2.786152 7.983973 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441048 4.089828 6.841521 4.148235 4.709325 22 C 6.649002 7.243414 1.373384 8.011916 8.524210 23 C 2.370371 2.387607 8.614139 1.388690 1.387834 24 C 7.881447 7.710035 1.467730 9.232865 9.085848 25 C 4.604019 4.079877 7.280069 5.199184 4.727974 26 C 9.107092 9.076803 2.508179 10.473842 10.449676 27 C 8.054318 7.461382 2.478636 9.351276 8.836004 28 C 10.293577 10.057476 3.777463 11.650051 11.440358 29 C 9.370681 8.620129 3.758614 10.647359 9.980393 30 C 10.414939 9.856685 4.267143 11.732215 11.231222 31 C 11.754560 11.065543 5.695635 13.054888 12.427133 32 H 2.755086 3.857872 4.315297 3.989424 4.831241 33 H 4.123375 4.468598 3.614128 5.446751 5.718471 34 H 2.908920 4.160679 4.715599 4.188679 5.155362 35 H 4.549892 3.809620 4.075508 5.571535 4.968345 36 H 3.360697 2.987452 5.339865 4.147655 3.837844 37 H 4.551790 4.617569 4.323272 5.521049 5.573454 38 H 3.982395 2.865562 4.858827 5.029502 4.178075 39 H 3.355225 1.084342 6.524621 3.870443 2.149109 40 H 2.154275 3.869964 8.651987 1.083860 3.414844 41 H 3.846591 2.167041 8.857553 3.404544 1.084609 42 H 3.349412 4.590755 7.111401 3.981786 5.089627 43 H 7.567872 8.279256 2.219744 8.922564 9.548813 44 H 5.484772 4.604825 7.995162 5.959449 5.139293 45 H 9.246093 9.484359 2.740922 10.618364 10.833921 46 H 7.275682 6.488792 2.666217 8.526398 7.851505 47 H 11.234816 11.094560 4.655227 12.601140 12.476834 48 H 9.698082 8.689650 4.628241 10.916148 10.012388 21 22 23 24 25 21 C 0.000000 22 C 6.854912 0.000000 23 C 4.711916 8.835533 0.000000 24 C 7.861828 2.536287 9.745707 0.000000 25 C 2.089931 7.649973 5.229852 8.001275 0.000000 26 C 8.957696 3.029715 11.059421 1.403645 9.170260 27 C 7.985595 3.768276 9.670443 1.403645 7.770487 28 C 10.005101 4.411366 12.148636 2.425168 10.005894 29 C 9.141698 4.951330 10.893007 2.426062 8.735287 30 C 10.090875 5.212435 12.076350 2.799646 9.810710 31 C 11.326397 6.617251 13.335696 4.228164 10.896810 32 H 4.798177 4.233661 4.857781 5.688928 5.924810 33 H 3.247055 3.775663 6.101185 4.633304 3.890035 34 H 2.645670 4.499188 5.139087 5.983996 4.132650 35 H 6.305119 4.871859 5.718626 4.864512 6.452271 36 H 5.961846 5.803150 4.322495 6.375422 6.415712 37 H 6.876341 4.697587 5.948791 5.370079 7.496951 38 H 3.670769 5.579719 5.075586 5.537405 3.128681 39 H 4.553369 7.206795 3.374950 7.310342 4.101754 40 H 4.639058 8.531363 2.164118 9.965971 5.934226 41 H 5.518939 9.390366 2.146771 9.746291 5.202782 42 H 1.080768 6.923833 4.803591 8.249647 3.149825 43 H 7.585353 1.081207 9.808475 2.945827 8.443662 44 H 3.135293 8.478600 5.778509 8.579560 1.081222 45 H 9.136122 2.738342 11.322838 2.164599 9.573147 46 H 7.327938 4.029270 8.749337 2.148206 7.003672 47 H 10.887693 5.076322 13.148820 3.409846 10.947953 48 H 9.444405 5.892911 11.028006 3.411110 8.809301 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430974 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810233 6.134645 8.076417 7.513008 8.386374 33 H 5.733299 4.914252 6.827663 6.153640 7.010934 34 H 7.026757 6.430932 8.246837 7.743912 8.565808 35 H 6.188362 4.661092 7.126250 5.841763 6.980215 36 H 7.661361 6.340588 8.715803 7.574673 8.680646 37 H 6.510272 5.573296 7.606735 6.817552 7.743394 38 H 6.875505 5.165567 7.722999 6.241790 7.449996 39 H 8.704378 6.882214 9.575847 7.947009 9.242047 40 H 11.150455 10.191406 12.376063 11.515540 12.546365 41 H 11.133232 9.364261 12.048113 10.426722 11.729592 42 H 9.280875 8.533699 10.410164 9.747710 10.624944 43 H 2.927308 4.311251 4.259202 5.312309 5.292503 44 H 9.751225 8.198428 10.478582 9.044777 10.157460 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785103 0.000000 33 H 8.325924 3.300389 0.000000 34 H 9.928828 2.577802 1.778433 0.000000 35 H 8.219425 3.061651 4.290609 4.728207 0.000000 36 H 9.955546 2.501003 4.743374 4.519634 1.775642 37 H 9.049187 2.483690 4.906184 4.855788 1.774290 38 H 8.615317 4.033257 2.567351 3.474024 3.487578 39 H 10.381802 4.311452 4.507715 4.620886 3.491884 40 H 13.896036 4.521076 6.125939 4.662150 6.451351 41 H 12.859683 5.809630 6.569740 6.158732 5.526033 42 H 11.908261 4.727461 3.640682 2.544107 6.712395 43 H 6.626490 5.172171 4.591006 5.264655 5.934587 44 H 11.149268 6.857873 4.780046 5.184270 7.047479 45 H 4.583032 6.842478 5.944169 7.049202 6.648319 46 H 4.597484 5.563515 4.416655 5.918960 3.817607 47 H 2.673820 8.957089 7.722197 9.092530 8.142418 48 H 2.673393 8.041897 6.640697 8.270253 6.066560 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984040 4.822245 0.000000 39 H 3.135894 4.673757 2.393824 0.000000 40 H 4.959346 6.179465 6.006798 4.954225 0.000000 41 H 4.506365 6.275444 4.730855 2.500942 4.303269 42 H 6.195831 7.016413 4.496493 5.224160 4.235918 43 H 6.849123 5.674703 6.556677 8.261454 9.376781 44 H 7.091946 8.242661 3.647378 4.458265 6.725795 45 H 7.970397 6.712472 7.409779 9.223443 11.207506 46 H 5.513962 4.973839 4.245129 5.854851 9.417198 47 H 9.700699 8.515422 8.758338 10.638167 13.290845 48 H 7.822151 7.236976 6.327116 7.911207 11.840857 41 42 43 44 45 41 H 0.000000 42 H 5.988999 0.000000 43 H 10.433254 7.588494 0.000000 44 H 5.407831 4.166997 9.274805 0.000000 45 H 11.589834 9.338846 2.280788 10.236481 0.000000 46 H 8.335075 7.938626 4.777869 7.403085 4.298962 47 H 13.105220 11.248173 4.715759 11.429807 2.459317 48 H 10.352232 10.139438 6.332182 8.998527 4.963606 46 47 48 46 H 0.000000 47 H 4.962036 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865692 0.0627917 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0817937248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0275393668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2510 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3158. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2811 2472. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001283 -0.000001765 -0.000001467 2 9 0.000000867 -0.000001233 0.000001056 3 9 -0.000000684 0.000000876 0.000002770 4 8 -0.000000585 0.000000789 0.000000551 5 7 0.000000377 -0.000000580 0.000002351 6 7 0.000000184 -0.000000142 -0.000001422 7 7 -0.000000211 0.000000184 0.000002730 8 7 0.000000254 -0.000000437 0.000004132 9 7 -0.000000870 0.000001278 -0.000003481 10 6 -0.000000011 0.000000016 0.000000640 11 6 0.000000174 -0.000000200 -0.000000596 12 6 0.000000496 -0.000000735 0.000001225 13 6 -0.000000192 0.000000264 0.000001157 14 6 -0.000000370 0.000000560 -0.000001294 15 6 0.000000450 -0.000000646 -0.000001113 16 6 0.000000234 -0.000000400 0.000001423 17 6 -0.000000866 0.000001119 0.000001511 18 6 0.000000535 -0.000000708 -0.000001909 19 6 0.000000095 -0.000000194 0.000001913 20 6 -0.000001014 0.000001336 0.000002078 21 6 0.000000637 -0.000000958 0.000003245 22 6 0.000001208 -0.000001575 -0.000001960 23 6 -0.000000531 0.000000686 0.000002214 24 6 0.000000264 -0.000000285 -0.000002248 25 6 -0.000000237 0.000000171 0.000003802 26 6 0.000000569 -0.000000768 -0.000002882 27 6 -0.000000417 0.000000593 -0.000001924 28 6 0.000000323 -0.000000406 -0.000003076 29 6 -0.000000774 0.000001017 -0.000002326 30 6 -0.000000385 0.000000514 -0.000002867 31 6 -0.000000419 0.000000999 -0.000003316 32 1 0.000000548 -0.000000753 -0.000000580 33 1 0.000000564 -0.000000822 0.000000899 34 1 0.000000966 -0.000001386 0.000001133 35 1 -0.000000754 0.000001086 -0.000001332 36 1 -0.000000592 0.000000847 -0.000000897 37 1 -0.000000213 0.000000360 -0.000002111 38 1 -0.000000611 0.000000825 0.000001323 39 1 -0.000001193 0.000001624 0.000001380 40 1 0.000000468 -0.000000713 0.000002058 41 1 -0.000001501 0.000002014 0.000002344 42 1 0.000001035 -0.000001556 0.000003182 43 1 0.000001586 -0.000002130 -0.000002274 44 1 -0.000000612 0.000000717 0.000004315 45 1 0.000001106 -0.000001446 -0.000003134 46 1 -0.000000650 0.000000977 -0.000001474 47 1 0.000000625 -0.000000729 -0.000003688 48 1 -0.000001158 0.000001715 -0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004315 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000024 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 5.32D-11 DEPred=-5.61D-12 R=-9.48D+00 Trust test=-9.48D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00132 0.00258 0.00333 0.00373 0.00639 Eigenvalues --- 0.00693 0.01016 0.01213 0.01460 0.01541 Eigenvalues --- 0.01818 0.01898 0.01922 0.02048 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02221 0.02222 Eigenvalues --- 0.02244 0.02252 0.02261 0.02267 0.02434 Eigenvalues --- 0.02478 0.02512 0.02794 0.03545 0.04063 Eigenvalues --- 0.04904 0.05119 0.05427 0.05620 0.05650 Eigenvalues --- 0.05681 0.05936 0.06294 0.06709 0.06880 Eigenvalues --- 0.07880 0.08511 0.08728 0.09180 0.12605 Eigenvalues --- 0.14024 0.14961 0.15591 0.15966 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16067 0.16112 0.16256 0.16331 0.17255 Eigenvalues --- 0.17801 0.20044 0.20616 0.21781 0.22042 Eigenvalues --- 0.22516 0.22749 0.23127 0.23949 0.24197 Eigenvalues --- 0.24448 0.24679 0.24951 0.25004 0.25170 Eigenvalues --- 0.25325 0.25829 0.25903 0.26435 0.27459 Eigenvalues --- 0.28029 0.28727 0.30700 0.31934 0.32118 Eigenvalues --- 0.32936 0.33706 0.34268 0.34450 0.34452 Eigenvalues --- 0.34597 0.34662 0.34895 0.35227 0.35341 Eigenvalues --- 0.35364 0.35382 0.35463 0.35552 0.35571 Eigenvalues --- 0.35715 0.35918 0.35967 0.36144 0.36256 Eigenvalues --- 0.37303 0.41051 0.41740 0.42317 0.42575 Eigenvalues --- 0.43259 0.44502 0.44978 0.45555 0.45996 Eigenvalues --- 0.46551 0.46619 0.47235 0.47435 0.47723 Eigenvalues --- 0.48858 0.49141 0.49754 0.49903 0.52262 Eigenvalues --- 0.53073 0.53812 0.55233 0.56511 0.61180 Eigenvalues --- 0.63298 0.67044 1.26444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.16651703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32103811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 -0.00000 -0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 0.00000 0.00000 2.89465 R19 2.89074 0.00000 0.00000 0.00000 0.00000 2.89074 R20 2.83994 0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 -0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 -0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 -0.00000 -0.00000 1.90666 A20 1.88352 -0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 -0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 -0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 -0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 -0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 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2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 -0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 -0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 -0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 -0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 -0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 -0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 -0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 -0.00000 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0.00778 -0.00000 0.00000 0.00000 0.00000 0.00778 D104 -3.12131 0.00000 0.00000 0.00001 0.00001 -3.12131 D105 3.13354 -0.00000 0.00000 -0.00000 -0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 -0.00000 0.00000 -0.00000 -0.00000 -0.00611 D108 3.13912 0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 -0.00000 -0.00000 -0.00425 D110 -3.13962 0.00000 0.00000 0.00000 0.00000 -3.13962 D111 3.12502 0.00000 0.00000 -0.00000 -0.00000 3.12501 D112 -0.01036 -0.00000 0.00000 -0.00000 -0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13840 0.00000 0.00000 0.00000 0.00000 -3.13839 D115 3.13883 -0.00000 0.00000 -0.00000 -0.00000 3.13883 D116 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 -0.00000 -0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 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 0.000040 0.000004 NO Predicted change in Energy=-1.023838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762348 -1.631694 2.627290 2 9 0 -3.562801 -1.020790 1.750592 3 9 0 -6.953379 -0.906719 -1.482002 4 8 0 -0.769937 0.276644 -1.202661 5 7 0 -2.140097 1.986269 0.764598 6 7 0 1.556662 -1.067908 0.257503 7 7 0 -1.856134 2.696927 -0.348567 8 7 0 -3.727584 3.486295 0.631652 9 7 0 8.614635 0.925729 -1.746726 10 6 0 -1.498095 -0.215779 -0.101170 11 6 0 -0.872860 -1.581966 0.305567 12 6 0 -1.383114 0.793854 1.069002 13 6 0 -2.971804 -0.418687 -0.466372 14 6 0 -0.802215 -2.535818 -0.888252 15 6 0 0.489648 -1.405102 0.914495 16 6 0 -3.934389 -0.804862 0.467167 17 6 0 -3.417728 -0.206998 -1.772070 18 6 0 2.656355 -0.963626 1.077727 19 6 0 -5.274435 -0.975569 0.157847 20 6 0 -4.752180 -0.367046 -2.134484 21 6 0 -3.262336 2.458925 1.325582 22 6 0 2.412399 -1.232693 2.402216 23 6 0 -5.660141 -0.748949 -1.156814 24 6 0 3.943573 -0.572025 0.491255 25 6 0 -2.836967 3.584899 -0.382942 26 6 0 5.139967 -0.644434 1.221746 27 6 0 3.983764 -0.110201 -0.833630 28 6 0 6.343017 -0.258757 0.652404 29 6 0 5.181402 0.276634 -1.414876 30 6 0 6.368673 0.205283 -0.671801 31 6 0 7.606496 0.602172 -1.264201 32 1 0 -1.530523 -2.008505 1.069791 33 1 0 -0.332797 1.064110 1.200448 34 1 0 -1.767349 0.383382 2.001383 35 1 0 -0.134132 -2.134904 -1.651940 36 1 0 -1.794083 -2.674791 -1.326376 37 1 0 -0.424092 -3.510695 -0.569706 38 1 0 -0.986161 1.226155 -1.277080 39 1 0 -2.686435 0.085471 -2.517368 40 1 0 -5.988631 -1.272224 0.917236 41 1 0 -5.088486 -0.200761 -3.152141 42 1 0 -3.688648 2.036091 2.224208 43 1 0 3.095736 -1.208289 3.239750 44 1 0 -2.901146 4.328366 -1.165361 45 1 0 5.137416 -1.015933 2.241448 46 1 0 3.058483 -0.057178 -1.397220 47 1 0 7.264477 -0.319119 1.222476 48 1 0 5.205221 0.635633 -2.438843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455190 0.000000 3 F 8.771791 4.686011 0.000000 4 O 4.545127 4.266747 6.301852 0.000000 5 N 4.998346 3.469679 6.048494 2.944531 0.000000 6 N 2.562163 5.332958 8.687500 3.058261 4.821946 7 N 5.869339 4.597891 6.344513 2.786947 1.350853 8 N 7.094778 4.646826 5.845670 4.734368 2.188120 9 N 9.345097 12.818351 15.677723 9.422712 11.094852 10 C 3.815615 2.887919 5.669587 1.409247 2.451680 11 C 2.840207 3.104642 6.373702 2.395783 3.814302 12 C 3.593682 2.916939 6.358256 2.409138 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826807 14 C 3.952763 4.108485 6.390878 2.830166 4.997110 15 C 1.749107 4.155610 7.835192 2.982813 4.294115 16 C 5.235373 1.353471 3.594987 3.737879 3.331421 17 C 6.233552 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255710 9.944970 4.298594 5.639670 19 C 6.555258 2.338499 2.347913 4.869243 4.354849 20 C 7.394853 4.115316 2.358444 4.140156 4.556945 21 C 5.884360 3.518427 5.730086 4.167303 1.340719 22 C 1.712463 6.014361 10.144516 5.039890 5.811086 23 C 7.506468 3.595239 1.342796 4.996803 4.854272 24 C 3.975643 7.624498 11.079230 5.080036 6.605348 25 C 7.016367 5.127492 6.190913 3.986114 2.087605 26 C 4.702530 8.726941 12.394679 6.453921 7.754283 27 C 4.966933 8.028575 10.985259 4.783670 6.667172 28 C 6.076923 9.995596 13.482199 7.370348 8.775873 29 C 6.285607 9.389599 12.192528 5.955121 7.827982 30 C 6.759391 10.295893 13.392910 7.158677 8.811034 31 C 8.183900 11.682302 14.639472 8.382982 10.051260 32 H 2.797329 2.359920 6.093680 3.311259 4.052523 33 H 3.240768 3.883605 7.410250 2.566345 2.075253 34 H 3.294186 2.293086 6.379125 3.357398 2.058598 35 H 4.400989 4.957242 6.931049 2.534100 5.181469 36 H 4.822330 3.915587 5.456064 3.126523 5.120291 37 H 3.893465 4.629785 7.088340 3.855409 5.911146 38 H 5.144773 4.566688 6.340255 0.976658 2.465317 39 H 6.427307 4.495255 4.501470 2.331946 3.831817 40 H 6.973466 2.577276 2.611642 5.841894 5.045027 41 H 8.347554 5.199707 2.601070 4.762169 5.368141 42 H 5.781564 3.095911 5.749312 4.833007 2.128604 43 H 2.449301 6.825603 11.107232 6.073176 6.614040 44 H 7.957871 6.128135 6.627742 4.578197 3.128794 45 H 4.435003 8.714054 12.651613 6.959127 8.009775 46 H 4.893671 7.394502 10.048197 3.847867 5.989520 47 H 6.780416 10.862836 14.484713 8.413562 9.693837 48 H 7.109542 9.857652 12.293329 6.112244 8.126496 6 7 8 9 10 6 N 0.000000 7 N 5.117469 0.000000 8 N 6.985987 2.255273 0.000000 9 N 7.603059 10.711162 12.827453 0.000000 10 C 3.191600 2.945039 4.383263 10.309132 0.000000 11 C 2.483776 4.438879 5.826066 10.025617 1.556541 12 C 3.573090 2.419698 3.596812 10.387526 1.549800 13 C 4.631683 3.311442 4.126226 11.734237 1.531784 14 C 3.005298 5.365038 6.865401 10.069575 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152962 4.299285 12.859793 2.570127 17 C 5.441037 3.591339 4.417499 12.085589 2.544990 18 C 1.375851 5.983019 7.794579 6.859176 4.382753 19 C 6.832448 5.042665 4.746100 14.147389 3.860714 20 C 6.783384 4.578702 4.852787 13.434782 3.840093 21 C 6.066472 2.199278 1.324192 12.363341 3.507450 22 C 2.315002 6.420989 7.943748 7.767897 4.753212 23 C 7.360997 5.195940 4.987051 14.384776 4.326809 24 C 2.449058 6.710288 8.679650 5.391720 5.485402 25 C 6.431388 1.323521 1.353633 11.835129 4.039446 26 C 3.734859 7.910500 9.800234 4.832241 6.782162 27 C 2.828179 6.497666 8.634044 4.832376 5.531584 28 C 4.870305 8.772918 10.744434 3.509855 7.877358 29 C 4.212289 7.518095 9.688149 3.509778 6.825246 30 C 5.063602 8.600013 10.695720 2.592075 7.898668 31 C 6.457960 9.734874 11.847945 1.163556 9.214948 32 H 3.327950 4.925328 5.933959 10.930084 2.141511 33 H 3.000784 2.717737 4.208929 9.421334 2.165697 34 H 4.024476 3.298884 3.917493 11.051156 2.202775 35 H 2.764640 5.292511 7.051636 9.269163 2.819278 36 H 4.039583 5.460340 6.747687 11.021880 2.763237 37 H 3.251902 6.374498 7.830338 10.137347 3.497068 38 H 3.752815 1.944778 4.033224 9.616969 1.929771 39 H 5.199430 3.494682 4.750360 11.358438 2.709413 40 H 7.576836 5.868045 5.276116 15.006101 4.724208 41 H 7.519016 5.167661 5.455596 13.820987 4.711640 42 H 6.404374 3.227070 2.154261 12.975823 3.908557 43 H 3.358906 7.255877 8.683259 7.738037 5.766290 44 H 7.142574 2.102568 2.149731 12.022027 4.873428 45 H 4.093963 8.330861 10.072225 5.636190 7.082239 46 H 2.452580 5.730465 7.919799 5.653237 4.739969 47 H 5.837038 9.733975 11.647131 3.491236 8.862584 48 H 4.846062 7.647282 9.866570 3.491030 7.150109 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486925 17 C 3.561385 3.634976 1.395890 3.611848 4.890876 18 C 3.665233 4.405238 5.861516 4.277682 2.217242 19 C 4.445605 4.370749 2.449873 4.850717 5.829380 20 C 4.741203 4.791724 2.440288 4.675349 6.152284 21 C 4.804042 2.523840 3.402375 5.991720 5.401581 22 C 3.912909 4.504472 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183095 6.522328 24 C 4.924682 5.529287 6.983051 5.318085 3.578093 25 C 5.570301 3.465799 4.006725 6.469832 6.135944 26 C 6.154059 6.681511 8.288639 6.583233 4.722127 27 C 5.201025 5.765475 6.972085 5.365836 4.116012 28 C 7.344390 7.808626 9.383130 7.655911 5.970321 29 C 6.562652 7.037757 8.237590 6.632562 5.501523 30 C 7.522586 7.966618 9.363549 7.679981 6.298619 31 C 8.895736 9.289438 10.657351 8.983025 7.708787 32 H 1.094758 2.806233 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618242 34 H 2.745632 1.088787 2.860741 4.219384 3.077992 35 H 2.164092 4.188210 3.521840 1.091002 2.740128 36 H 2.169367 4.235355 2.686380 1.093191 3.442243 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881044 2.131243 3.616001 4.907851 40 H 5.161511 5.050000 3.426973 5.635190 6.479642 41 H 5.624497 5.704129 3.426542 5.380502 7.007392 42 H 4.969927 2.862366 3.712010 6.238690 5.569139 43 H 4.949628 5.364775 7.153590 5.830674 3.498176 44 H 6.419470 4.448547 4.798759 7.183266 6.978247 45 H 6.339672 6.867843 8.570206 6.883624 4.849124 46 H 4.547517 5.151144 6.112407 4.616025 3.709425 47 H 8.285636 8.720269 10.375142 8.627888 6.868226 48 H 7.027987 7.465665 8.477379 6.967906 6.135642 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751911 0.000000 19 C 1.385837 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441052 4.089833 6.841505 4.148240 4.709332 22 C 6.648998 7.243417 1.373384 8.011912 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881439 7.710035 1.467730 9.232859 9.085849 25 C 4.604023 4.079882 7.280056 5.199190 4.727982 26 C 9.107089 9.076807 2.508178 10.473840 10.449679 27 C 8.054302 7.461375 2.478636 9.351264 8.836000 28 C 10.293572 10.057480 3.777462 11.650048 11.440361 29 C 9.370665 8.620123 3.758613 10.647347 9.980391 30 C 10.414928 9.856683 4.267142 11.732208 11.231223 31 C 11.754549 11.065541 5.695634 13.054880 12.427134 32 H 2.755083 3.857868 4.315296 3.989420 4.831236 33 H 4.123375 4.468599 3.614112 5.446751 5.718472 34 H 2.908919 4.160679 4.715583 4.188679 5.155362 35 H 4.549899 3.809627 4.075511 5.571544 4.968354 36 H 3.360705 2.987452 5.339867 4.147665 3.837846 37 H 4.551793 4.617570 4.323279 5.521053 5.573456 38 H 3.982396 2.865565 4.858824 5.029503 4.178077 39 H 3.355225 1.084342 6.524624 3.870443 2.149109 40 H 2.154275 3.869964 8.651981 1.083860 3.414844 41 H 3.846591 2.167041 8.857556 3.404544 1.084609 42 H 3.349417 4.590760 7.111383 3.981792 5.089633 43 H 7.567868 8.279259 2.219743 8.922559 9.548815 44 H 5.484776 4.604831 7.995151 5.959455 5.139301 45 H 9.246095 9.484365 2.740921 10.618365 10.833925 46 H 7.275660 6.488780 2.666218 8.526382 7.851498 47 H 11.234814 11.094566 4.655227 12.601139 12.476840 48 H 9.698061 8.689640 4.628241 10.916133 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711923 8.835531 0.000000 24 C 7.861799 2.536286 9.745705 0.000000 25 C 2.089931 7.649976 5.229859 8.001248 0.000000 26 C 8.957696 3.029717 11.059422 1.403645 9.170265 27 C 7.985522 3.768272 9.670437 1.403644 7.770409 28 C 10.005087 4.411366 12.148636 2.425168 10.005885 29 C 9.141620 4.951326 10.893001 2.426062 8.735201 30 C 10.090826 5.212433 12.076347 2.799646 9.810660 31 C 11.326342 6.617249 13.335694 4.228164 10.896752 32 H 4.798180 4.233660 4.857777 5.688929 5.924812 33 H 3.247055 3.775666 6.101185 4.633275 3.890034 34 H 2.645670 4.499184 5.139087 5.983972 4.132650 35 H 6.305122 4.871857 5.718636 4.864520 6.452272 36 H 5.961852 5.803149 4.322502 6.375429 6.415714 37 H 6.876344 4.697584 5.948794 5.370094 7.496953 38 H 3.670769 5.579728 5.075588 5.537395 3.128680 39 H 4.553374 7.206801 3.374950 7.310344 4.101759 40 H 4.639063 8.531356 2.164118 9.965963 5.934231 41 H 5.518945 9.390369 2.146771 9.746295 5.202790 42 H 1.080768 6.923829 4.803597 8.249618 3.149825 43 H 7.585352 1.081207 9.808473 2.945824 8.443666 44 H 3.135294 8.478605 5.778516 8.579533 1.081222 45 H 9.136152 2.738347 11.322840 2.164599 9.573184 46 H 7.327835 4.029264 8.749328 2.148207 7.003557 47 H 10.887697 5.076324 13.148823 3.409846 10.947963 48 H 9.444300 5.892906 11.027998 3.411110 8.809181 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717220 3.717130 2.451724 2.451481 1.428518 32 H 6.810230 6.134650 8.076415 7.513013 8.386376 33 H 5.733300 4.914182 6.827652 6.153571 7.010892 34 H 7.026753 6.430880 8.246825 7.743859 8.565774 35 H 6.188352 4.661129 7.126247 5.841799 6.980231 36 H 7.661352 6.340617 8.715801 7.574703 8.680661 37 H 6.510261 5.573348 7.606735 6.817604 7.743421 38 H 6.875513 5.165525 7.723000 6.241747 7.449974 39 H 8.704385 6.882211 9.575853 7.947006 9.242048 40 H 11.150451 10.191393 12.376058 11.515526 12.546355 41 H 11.133238 9.364262 12.048120 10.426725 11.729597 42 H 9.280872 8.533630 10.410148 9.747635 10.624896 43 H 2.927312 4.311243 4.259202 5.312300 5.292498 44 H 9.751231 8.198347 10.478574 9.044687 10.157409 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325879 3.300391 0.000000 34 H 9.928790 2.577804 1.778433 0.000000 35 H 8.219444 3.061651 4.290603 4.728206 0.000000 36 H 9.955563 2.501003 4.743371 4.519637 1.775642 37 H 9.049217 2.483690 4.906181 4.855787 1.774291 38 H 8.615293 4.033257 2.567351 3.474024 3.487577 39 H 10.381804 4.311448 4.507716 4.620886 3.491889 40 H 13.896025 4.521073 6.125938 4.662149 6.451360 41 H 12.859689 5.809625 6.569741 6.158732 5.526042 42 H 11.908207 4.727465 3.640681 2.544108 6.712399 43 H 6.626485 5.172170 4.591011 5.264652 5.934584 44 H 11.149208 6.857874 4.780046 5.184270 7.047480 45 H 4.583033 6.842470 5.944198 7.049219 6.648291 46 H 4.597485 5.563524 4.416554 5.918888 3.817672 47 H 2.673820 8.957085 7.722201 9.092529 8.142405 48 H 2.673393 8.041904 6.640608 8.270185 6.066612 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984036 4.822245 0.000000 39 H 3.135890 4.673757 2.393827 0.000000 40 H 4.959357 6.179470 6.006799 4.954225 0.000000 41 H 4.506366 6.275445 4.730858 2.500942 4.303269 42 H 6.195839 7.016417 4.496493 5.224164 4.235923 43 H 6.849121 5.674699 6.556687 8.261461 9.376774 44 H 7.091947 8.242662 3.647377 4.458270 6.725800 45 H 7.970373 6.712435 7.409803 9.223452 11.207504 46 H 5.514010 4.973920 4.245058 5.854841 9.417182 47 H 9.700688 8.515408 8.758349 10.638176 13.290841 48 H 7.822195 7.237048 6.327054 7.911199 11.840840 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433258 7.588490 0.000000 44 H 5.407840 4.166997 9.274812 0.000000 45 H 11.589839 9.338873 2.280803 10.236520 0.000000 46 H 8.335074 7.938531 4.777858 7.402967 4.298962 47 H 13.105227 11.248174 4.715763 11.429819 2.459318 48 H 10.352234 10.139340 6.332171 8.998400 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0823463596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0280920048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3335 2811. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001298 -0.000001763 -0.000001360 2 9 0.000000872 -0.000001243 0.000001093 3 9 -0.000000601 0.000000882 0.000002786 4 8 -0.000000543 0.000000731 0.000000708 5 7 0.000000423 -0.000000602 0.000002409 6 7 0.000000111 -0.000000173 -0.000001422 7 7 -0.000000183 0.000000203 0.000002716 8 7 0.000000278 -0.000000616 0.000004220 9 7 -0.000000846 0.000001277 -0.000003505 10 6 -0.000000022 0.000000089 0.000000496 11 6 0.000000161 -0.000000265 -0.000000641 12 6 0.000000503 -0.000000728 0.000001241 13 6 -0.000000238 0.000000239 0.000001210 14 6 -0.000000384 0.000000561 -0.000001323 15 6 0.000000505 -0.000000593 -0.000001181 16 6 0.000000189 -0.000000370 0.000001287 17 6 -0.000000832 0.000001122 0.000001540 18 6 0.000000487 -0.000000711 -0.000001902 19 6 0.000000229 -0.000000203 0.000002012 20 6 -0.000000959 0.000001360 0.000002062 21 6 0.000000478 -0.000000826 0.000003182 22 6 0.000001190 -0.000001578 -0.000001970 23 6 -0.000000702 0.000000658 0.000002186 24 6 0.000000277 -0.000000288 -0.000002211 25 6 -0.000000247 0.000000243 0.000003790 26 6 0.000000649 -0.000000729 -0.000002846 27 6 -0.000000345 0.000000619 -0.000002099 28 6 0.000000322 -0.000000351 -0.000003183 29 6 -0.000000673 0.000000981 -0.000002252 30 6 -0.000000317 0.000000544 -0.000002940 31 6 -0.000000664 0.000000912 -0.000003163 32 1 0.000000582 -0.000000764 -0.000000590 33 1 0.000000582 -0.000000834 0.000000903 34 1 0.000000967 -0.000001367 0.000001125 35 1 -0.000000753 0.000001084 -0.000001331 36 1 -0.000000575 0.000000853 -0.000000882 37 1 -0.000000218 0.000000369 -0.000002108 38 1 -0.000000659 0.000000824 0.000001307 39 1 -0.000001206 0.000001634 0.000001375 40 1 0.000000445 -0.000000721 0.000002043 41 1 -0.000001515 0.000002021 0.000002323 42 1 0.000001086 -0.000001548 0.000003138 43 1 0.000001573 -0.000002154 -0.000002249 44 1 -0.000000608 0.000000716 0.000004321 45 1 0.000001111 -0.000001409 -0.000003124 46 1 -0.000000658 0.000000947 -0.000001466 47 1 0.000000597 -0.000000715 -0.000003671 48 1 -0.000001172 0.000001679 -0.000002055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004321 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000032 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= -3.68D-11 DEPred=-1.02D-11 R= 3.60D+00 Trust test= 3.60D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00116 0.00225 0.00351 0.00372 0.00650 Eigenvalues --- 0.00691 0.01023 0.01253 0.01457 0.01541 Eigenvalues --- 0.01816 0.01902 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02177 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02224 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02435 Eigenvalues --- 0.02479 0.02512 0.02794 0.03542 0.04070 Eigenvalues --- 0.04903 0.05145 0.05442 0.05623 0.05651 Eigenvalues --- 0.05680 0.05939 0.06294 0.06713 0.06876 Eigenvalues --- 0.07877 0.08539 0.08738 0.09191 0.12643 Eigenvalues --- 0.14389 0.14976 0.15642 0.15969 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16015 Eigenvalues --- 0.16067 0.16111 0.16290 0.16335 0.17253 Eigenvalues --- 0.17827 0.20046 0.20657 0.21847 0.22055 Eigenvalues --- 0.22545 0.22756 0.23180 0.23967 0.24214 Eigenvalues --- 0.24491 0.24699 0.24955 0.25003 0.25173 Eigenvalues --- 0.25344 0.25846 0.25924 0.26453 0.27465 Eigenvalues --- 0.28018 0.28727 0.30714 0.32000 0.32229 Eigenvalues --- 0.32971 0.33712 0.34270 0.34452 0.34462 Eigenvalues --- 0.34600 0.34675 0.34887 0.35265 0.35341 Eigenvalues --- 0.35366 0.35399 0.35468 0.35552 0.35590 Eigenvalues --- 0.35723 0.35927 0.35976 0.36164 0.36282 Eigenvalues --- 0.37326 0.41093 0.41735 0.42342 0.42652 Eigenvalues --- 0.43270 0.44596 0.44998 0.45601 0.46084 Eigenvalues --- 0.46558 0.46804 0.47345 0.47447 0.47774 Eigenvalues --- 0.49129 0.49248 0.49774 0.50044 0.52264 Eigenvalues --- 0.53152 0.53858 0.55448 0.56570 0.61247 Eigenvalues --- 0.63317 0.67181 1.26498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.44316818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39458 0.60542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 -0.00000 0.00000 -0.00000 1.84562 R7 2.55274 0.00000 -0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 -0.00000 0.00000 -0.00000 2.50109 R13 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-0.00000 3.13995 D97 3.13901 0.00000 0.00000 -0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 -0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 -0.00000 -0.00000 -0.00253 D100 3.13914 0.00000 0.00000 -0.00000 0.00000 3.13914 D101 -3.13181 -0.00000 -0.00000 0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 -0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 0.00000 -0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 -0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 0.00000 0.00000 -0.00000 0.00000 3.13354 D106 -0.00442 0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00611 0.00000 0.00000 -0.00000 0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 -0.00000 0.00000 -0.00000 -3.13962 D111 3.12501 -0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 -0.00000 0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 -0.00000 0.00000 3.13883 D116 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 -0.00000 0.00000 -0.00450 D121 0.00271 0.00000 -0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D123 -3.14114 0.00000 -0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 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=-1.601767D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631683 2.627290 2 9 0 -3.562804 -1.020800 1.750586 3 9 0 -6.953373 -0.906721 -1.482017 4 8 0 -0.769935 0.276659 -1.202651 5 7 0 -2.140108 1.986268 0.764613 6 7 0 1.556665 -1.067905 0.257501 7 7 0 -1.856146 2.696933 -0.348547 8 7 0 -3.727603 3.486286 0.631671 9 7 0 8.614644 0.925698 -1.746739 10 6 0 -1.498096 -0.215772 -0.101166 11 6 0 -0.872857 -1.581960 0.305564 12 6 0 -1.383121 0.793854 1.069012 13 6 0 -2.971803 -0.418683 -0.466373 14 6 0 -0.802210 -2.535806 -0.888260 15 6 0 0.489650 -1.405095 0.914494 16 6 0 -3.934390 -0.804867 0.467160 17 6 0 -3.417724 -0.206987 -1.772071 18 6 0 2.656357 -0.963621 1.077726 19 6 0 -5.274434 -0.975575 0.157836 20 6 0 -4.752174 -0.367037 -2.134490 21 6 0 -3.262351 2.458915 1.325597 22 6 0 2.412400 -1.232683 2.402216 23 6 0 -5.660137 -0.748949 -1.156825 24 6 0 3.943577 -0.572026 0.491253 25 6 0 -2.836983 3.584900 -0.382920 26 6 0 5.139966 -0.644399 1.221756 27 6 0 3.983774 -0.110242 -0.833646 28 6 0 6.343017 -0.258730 0.652411 29 6 0 5.181414 0.276584 -1.414895 30 6 0 6.368679 0.205267 -0.671809 31 6 0 7.606504 0.602148 -1.264211 32 1 0 -1.530520 -2.008505 1.069786 33 1 0 -0.332806 1.064113 1.200462 34 1 0 -1.767356 0.383376 2.001390 35 1 0 -0.134128 -2.134887 -1.651945 36 1 0 -1.794077 -2.674779 -1.326384 37 1 0 -0.424084 -3.510683 -0.569718 38 1 0 -0.986164 1.226169 -1.277067 39 1 0 -2.686430 0.085488 -2.517366 40 1 0 -5.988631 -1.272238 0.917221 41 1 0 -5.088478 -0.200747 -3.152146 42 1 0 -3.688663 2.036074 2.224219 43 1 0 3.095736 -1.208280 3.239750 44 1 0 -2.901164 4.328371 -1.165336 45 1 0 5.137410 -1.015864 2.241470 46 1 0 3.058497 -0.057245 -1.397245 47 1 0 7.264473 -0.319065 1.222492 48 1 0 5.205237 0.635551 -2.438873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545120 4.266747 6.301852 0.000000 5 N 4.998338 3.469678 6.048492 2.944531 0.000000 6 N 2.562163 5.332962 8.687500 3.058262 4.821956 7 N 5.869330 4.597889 6.344510 2.786947 1.350853 8 N 7.094770 4.646822 5.845664 4.734368 2.188120 9 N 9.345098 12.818361 15.677723 9.422717 11.094880 10 C 3.815610 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373702 2.395782 3.814302 12 C 3.593675 2.916939 6.358256 2.409137 1.444832 13 C 4.998601 2.372074 4.137948 2.423598 2.826806 14 C 3.952767 4.108483 6.390875 2.830167 4.997110 15 C 1.749107 4.155613 7.835192 2.982810 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233550 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255716 9.944971 4.298592 5.639677 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394852 4.115316 2.358444 4.140157 4.556944 21 C 5.884352 3.518424 5.730083 4.167303 1.340719 22 C 1.712463 6.014365 10.144517 5.039885 5.811086 23 C 7.506468 3.595239 1.342796 4.996804 4.854270 24 C 3.975643 7.624505 11.079230 5.080037 6.605362 25 C 7.016359 5.127489 6.190908 3.986114 2.087605 26 C 4.702530 8.726944 12.394678 6.453916 7.754280 27 C 4.966935 8.028588 10.985261 4.783682 6.667212 28 C 6.076923 9.995601 13.482198 7.370345 8.775876 29 C 6.285608 9.389612 12.192529 5.955132 7.828023 30 C 6.759392 10.295902 13.392910 7.158681 8.811057 31 C 8.183901 11.682312 14.639472 8.382987 10.051286 32 H 2.797331 2.359921 6.093683 3.311259 4.052522 33 H 3.240759 3.883605 7.410250 2.566344 2.075253 34 H 3.294180 2.293087 6.379126 3.357397 2.058598 35 H 4.400993 4.957240 6.931044 2.534101 5.181469 36 H 4.822333 3.915582 5.456060 3.126526 5.120290 37 H 3.893472 4.629783 7.088338 3.855409 5.911146 38 H 5.144766 4.566687 6.340253 0.976658 2.465318 39 H 6.427304 4.495255 4.501470 2.331946 3.831816 40 H 6.973469 2.577277 2.611642 5.841894 5.045025 41 H 8.347553 5.199707 2.601070 4.762170 5.368140 42 H 5.781558 3.095908 5.749310 4.833006 2.128604 43 H 2.449300 6.825607 11.107233 6.073170 6.614038 44 H 7.957862 6.128132 6.627735 4.578198 3.128794 45 H 4.435003 8.714053 12.651613 6.959117 8.009754 46 H 4.893672 7.394519 10.048201 3.847889 5.989580 47 H 6.780416 10.862838 14.484711 8.413556 9.693830 48 H 7.109544 9.857668 12.293331 6.112261 8.126552 6 7 8 9 10 6 N 0.000000 7 N 5.117478 0.000000 8 N 6.985996 2.255273 0.000000 9 N 7.603058 10.711193 12.827490 0.000000 10 C 3.191604 2.945039 4.383262 10.309140 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573099 2.419698 3.596811 10.387547 1.549800 13 C 4.631685 3.311440 4.126223 11.734242 1.531784 14 C 3.005294 5.365038 6.865399 10.069564 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501348 4.152960 4.299281 12.859799 2.570127 17 C 5.441038 3.591337 4.417496 12.085590 2.544990 18 C 1.375851 5.983026 7.794587 6.859177 4.382755 19 C 6.832450 5.042662 4.746095 14.147393 3.860714 20 C 6.783384 4.578699 4.852782 13.434781 3.840093 21 C 6.066482 2.199278 1.324191 12.363373 3.507449 22 C 2.315002 6.420987 7.943748 7.767899 4.753210 23 C 7.360998 5.195937 4.987045 14.384777 4.326810 24 C 2.449058 6.710302 8.679667 5.391720 5.485406 25 C 6.431398 1.323521 1.353633 11.835164 4.039445 26 C 3.734861 7.910495 9.800231 4.832241 6.782161 27 C 2.828176 6.497710 8.634090 4.832376 5.531597 28 C 4.870306 8.772921 10.744438 3.509855 7.877358 29 C 4.212287 7.518140 9.688199 3.509777 6.825258 30 C 5.063602 8.600038 10.695749 2.592075 7.898675 31 C 6.457959 9.734902 11.847979 1.163556 9.214956 32 H 3.327949 4.925327 5.933957 10.930082 2.141511 33 H 3.000796 2.717738 4.208930 9.421359 2.165697 34 H 4.024485 3.298884 3.917492 11.051177 2.202775 35 H 2.764637 5.292512 7.051635 9.269151 2.819278 36 H 4.039580 5.460340 6.747683 11.021869 2.763237 37 H 3.251895 6.374498 7.830336 10.137330 3.497068 38 H 3.752820 1.944779 4.033224 9.616984 1.929771 39 H 5.199429 3.494681 4.750358 11.358437 2.709413 40 H 7.576838 5.868042 5.276110 15.006107 4.724208 41 H 7.519015 5.167658 5.455591 13.820984 4.711640 42 H 6.404383 3.227069 2.154261 12.975854 3.908556 43 H 3.358906 7.255874 8.683259 7.738041 5.766288 44 H 7.142583 2.102568 2.149731 12.022064 4.873427 45 H 4.093968 8.330839 10.072202 5.636189 7.082233 46 H 2.452574 5.730531 7.919865 5.653237 4.739989 47 H 5.837040 9.733967 11.647124 3.491236 8.862582 48 H 4.846058 7.647346 9.866639 3.491030 7.150126 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892495 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486927 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405244 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850714 5.829381 20 C 4.741203 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402373 5.991719 5.401583 22 C 3.912909 4.504472 6.154758 4.781116 2.437214 23 C 5.074499 5.062357 2.795164 5.183092 6.522329 24 C 4.924681 5.529299 6.983054 5.318080 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135946 26 C 6.154061 6.681509 8.288638 6.583239 4.722129 27 C 5.201022 5.765506 6.972093 5.365816 4.116010 28 C 7.344391 7.808629 9.383130 7.655913 5.970322 29 C 6.562649 7.037789 8.237598 6.632543 5.501522 30 C 7.522586 7.966636 9.363553 7.679973 6.298619 31 C 8.895734 9.289458 10.657355 8.983015 7.708786 32 H 1.094758 2.806233 2.639056 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188379 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077995 35 H 2.164092 4.188212 3.521837 1.091002 2.740128 36 H 2.169367 4.235354 2.686378 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418380 2.702874 3.786485 3.728876 39 H 3.746781 3.881044 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635187 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862365 3.712008 6.238687 5.569140 43 H 4.949628 5.364774 7.153589 5.830675 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339677 6.867828 8.570202 6.883641 4.849127 46 H 4.547512 5.151191 6.112420 4.615992 3.709422 47 H 8.285638 8.720265 10.375140 8.627896 6.868227 48 H 7.027982 7.465707 8.477391 6.967878 6.135639 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983971 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089832 6.841513 4.148237 4.709329 22 C 6.649000 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881444 7.710035 1.467730 9.232863 9.085848 25 C 4.604019 4.079879 7.280063 5.199185 4.727977 26 C 9.107090 9.076805 2.508179 10.473840 10.449677 27 C 8.054311 7.461379 2.478636 9.351271 8.836002 28 C 10.293574 10.057478 3.777463 11.650049 11.440359 29 C 9.370674 8.620127 3.758614 10.647354 9.980392 30 C 10.414934 9.856684 4.267143 11.732212 11.231222 31 C 11.754555 11.065542 5.695635 13.054884 12.427133 32 H 2.755085 3.857870 4.315297 3.989422 4.831238 33 H 4.123375 4.468598 3.614120 5.446751 5.718472 34 H 2.908919 4.160679 4.715591 4.188679 5.155362 35 H 4.549896 3.809623 4.075509 5.571540 4.968349 36 H 3.360701 2.987451 5.339866 4.147661 3.837844 37 H 4.551792 4.617569 4.323276 5.521051 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178075 39 H 3.355225 1.084342 6.524622 3.870443 2.149109 40 H 2.154275 3.869964 8.651984 1.083860 3.414844 41 H 3.846591 2.167041 8.857554 3.404544 1.084609 42 H 3.349415 4.590759 7.111392 3.981789 5.089631 43 H 7.567870 8.279257 2.219744 8.922561 9.548814 44 H 5.484772 4.604827 7.995158 5.959450 5.139295 45 H 9.246093 9.484361 2.740922 10.618364 10.833922 46 H 7.275672 6.488787 2.666217 8.526391 7.851502 47 H 11.234814 11.094562 4.655227 12.601139 12.476836 48 H 9.698073 8.689646 4.628241 10.916141 10.012386 21 22 23 24 25 21 C 0.000000 22 C 6.854911 0.000000 23 C 4.711919 8.835532 0.000000 24 C 7.861815 2.536286 9.745706 0.000000 25 C 2.089931 7.649975 5.229854 8.001263 0.000000 26 C 8.957693 3.029716 11.059421 1.403645 9.170260 27 C 7.985564 3.768275 9.670440 1.403645 7.770455 28 C 10.005092 4.411366 12.148636 2.425168 10.005889 29 C 9.141664 4.951329 10.893004 2.426062 8.735251 30 C 10.090852 5.212434 12.076349 2.799646 9.810688 31 C 11.326372 6.617251 13.335695 4.228164 10.896784 32 H 4.798178 4.233661 4.857779 5.688929 5.924811 33 H 3.247055 3.775664 6.101185 4.633290 3.890035 34 H 2.645670 4.499186 5.139087 5.983984 4.132650 35 H 6.305121 4.871858 5.718632 4.864515 6.452272 36 H 5.961849 5.803150 4.322499 6.375425 6.415712 37 H 6.876342 4.697586 5.948792 5.370086 7.496952 38 H 3.670770 5.579723 5.075586 5.537401 3.128681 39 H 4.553372 7.206798 3.374950 7.310343 4.101757 40 H 4.639060 8.531360 2.164118 9.965968 5.934226 41 H 5.518943 9.390368 2.146771 9.746293 5.202785 42 H 1.080768 6.923830 4.803595 8.249633 3.149825 43 H 7.585353 1.081207 9.808474 2.945826 8.443665 44 H 3.135293 8.478603 5.778510 8.579548 1.081222 45 H 9.136131 2.738344 11.322838 2.164599 9.573160 46 H 7.327895 4.029268 8.749333 2.148206 7.003625 47 H 10.887691 5.076323 13.148821 3.409846 10.947955 48 H 9.444360 5.892910 11.028003 3.411110 8.809252 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403393 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810232 6.134647 8.076416 7.513010 8.386375 33 H 5.733297 4.914221 6.827656 6.153609 7.010914 34 H 7.026752 6.430909 8.246830 7.743888 8.565792 35 H 6.188358 4.661107 7.126249 5.841778 6.980221 36 H 7.661358 6.340600 8.715803 7.574685 8.680652 37 H 6.510270 5.573318 7.606737 6.817574 7.743406 38 H 6.875508 5.165550 7.722998 6.241772 7.449986 39 H 8.704381 6.882213 9.575849 7.947007 9.242047 40 H 11.150453 10.191401 12.376060 11.515534 12.546361 41 H 11.133235 9.364262 12.048116 10.426724 11.729594 42 H 9.280870 8.533669 10.410154 9.747677 10.624921 43 H 2.927309 4.311248 4.259202 5.312306 5.292501 44 H 9.751226 8.198395 10.478577 9.044740 10.157438 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085338 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325903 3.300390 0.000000 34 H 9.928810 2.577803 1.778433 0.000000 35 H 8.219433 3.061651 4.290606 4.728207 0.000000 36 H 9.955553 2.501003 4.743372 4.519635 1.775642 37 H 9.049201 2.483690 4.906183 4.855787 1.774291 38 H 8.615307 4.033257 2.567351 3.474024 3.487577 39 H 10.381803 4.311450 4.507716 4.620886 3.491886 40 H 13.896031 4.521075 6.125939 4.662150 6.451356 41 H 12.859686 5.809627 6.569741 6.158732 5.526037 42 H 11.908236 4.727463 3.640681 2.544107 6.712398 43 H 6.626488 5.172170 4.591009 5.264653 5.934585 44 H 11.149242 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842475 5.944179 7.049206 6.648308 46 H 4.597485 5.563518 4.416612 5.918930 3.817633 47 H 2.673820 8.957088 7.722196 9.092527 8.142413 48 H 2.673393 8.041900 6.640659 8.270223 6.066581 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135891 4.673756 2.393825 0.000000 40 H 4.959352 6.179467 6.006798 4.954225 0.000000 41 H 4.506365 6.275443 4.730856 2.500942 4.303269 42 H 6.195835 7.016415 4.496493 5.224163 4.235921 43 H 6.849122 5.674701 6.556683 8.261457 9.376778 44 H 7.091945 8.242661 3.647378 4.458267 6.725794 45 H 7.970388 6.712459 7.409789 9.223447 11.207504 46 H 5.513980 4.973872 4.245100 5.854847 9.417191 47 H 9.700695 8.515418 8.758342 10.638171 13.290843 48 H 7.822168 7.237006 6.327090 7.911204 11.840850 41 42 43 44 45 41 H 0.000000 42 H 5.989003 0.000000 43 H 10.433256 7.588491 0.000000 44 H 5.407834 4.166997 9.274810 0.000000 45 H 11.589836 9.338853 2.280794 10.236495 0.000000 46 H 8.335075 7.938586 4.777865 7.403038 4.298962 47 H 13.105223 11.248169 4.715761 11.429810 2.459317 48 H 10.352233 10.139396 6.332178 8.998475 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307824 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865690 0.0627918 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0820618646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0278075070 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2118 1087. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3129 609. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001294 -0.000001756 -0.000001463 2 9 0.000000868 -0.000001236 0.000001054 3 9 -0.000000672 0.000000876 0.000002770 4 8 -0.000000579 0.000000790 0.000000590 5 7 0.000000474 -0.000000503 0.000002195 6 7 0.000000140 -0.000000164 -0.000001428 7 7 -0.000000329 0.000000190 0.000002835 8 7 0.000000169 -0.000000361 0.000004104 9 7 -0.000000777 0.000001305 -0.000003524 10 6 -0.000000014 0.000000056 0.000000613 11 6 0.000000224 -0.000000234 -0.000000602 12 6 0.000000493 -0.000000719 0.000001242 13 6 -0.000000171 0.000000253 0.000001167 14 6 -0.000000383 0.000000565 -0.000001272 15 6 0.000000399 -0.000000637 -0.000001125 16 6 0.000000240 -0.000000400 0.000001447 17 6 -0.000000873 0.000001123 0.000001479 18 6 0.000000630 -0.000000689 -0.000001837 19 6 0.000000061 -0.000000196 0.000001879 20 6 -0.000001028 0.000001335 0.000002087 21 6 0.000000638 -0.000001041 0.000003308 22 6 0.000001181 -0.000001579 -0.000002004 23 6 -0.000000517 0.000000685 0.000002227 24 6 0.000000215 -0.000000289 -0.000002268 25 6 -0.000000071 0.000000097 0.000003755 26 6 0.000000611 -0.000000758 -0.000002894 27 6 -0.000000352 0.000000612 -0.000001950 28 6 0.000000348 -0.000000331 -0.000003292 29 6 -0.000000610 0.000001014 -0.000002229 30 6 -0.000000236 0.000000554 -0.000002928 31 6 -0.000000847 0.000000863 -0.000003111 32 1 0.000000551 -0.000000751 -0.000000581 33 1 0.000000556 -0.000000833 0.000000898 34 1 0.000000963 -0.000001385 0.000001140 35 1 -0.000000749 0.000001091 -0.000001342 36 1 -0.000000596 0.000000844 -0.000000903 37 1 -0.000000213 0.000000358 -0.000002118 38 1 -0.000000623 0.000000814 0.000001321 39 1 -0.000001198 0.000001627 0.000001378 40 1 0.000000473 -0.000000714 0.000002062 41 1 -0.000001494 0.000002016 0.000002350 42 1 0.000001016 -0.000001571 0.000003215 43 1 0.000001583 -0.000002136 -0.000002267 44 1 -0.000000636 0.000000734 0.000004324 45 1 0.000001106 -0.000001457 -0.000003112 46 1 -0.000000666 0.000000980 -0.000001483 47 1 0.000000582 -0.000000743 -0.000003680 48 1 -0.000001184 0.000001703 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004324 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000031 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= -2.46D-11 DEPred=-1.60D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00147 0.00265 0.00326 0.00369 0.00637 Eigenvalues --- 0.00694 0.01017 0.01216 0.01465 0.01540 Eigenvalues --- 0.01817 0.01900 0.01922 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02168 0.02175 Eigenvalues --- 0.02183 0.02197 0.02207 0.02221 0.02222 Eigenvalues --- 0.02244 0.02253 0.02261 0.02267 0.02436 Eigenvalues --- 0.02476 0.02512 0.02794 0.03552 0.04059 Eigenvalues --- 0.04902 0.05109 0.05428 0.05619 0.05650 Eigenvalues --- 0.05681 0.05940 0.06290 0.06707 0.06892 Eigenvalues --- 0.07878 0.08512 0.08737 0.09181 0.12574 Eigenvalues --- 0.13926 0.14955 0.15576 0.15967 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16063 0.16109 0.16247 0.16334 0.17255 Eigenvalues --- 0.17795 0.20065 0.20639 0.21743 0.22038 Eigenvalues --- 0.22506 0.22748 0.23090 0.23930 0.24200 Eigenvalues --- 0.24439 0.24690 0.24955 0.25005 0.25170 Eigenvalues --- 0.25337 0.25824 0.25894 0.26416 0.27439 Eigenvalues --- 0.28036 0.28729 0.30711 0.31951 0.32092 Eigenvalues --- 0.32933 0.33681 0.34264 0.34446 0.34452 Eigenvalues --- 0.34590 0.34656 0.34894 0.35207 0.35339 Eigenvalues --- 0.35365 0.35377 0.35462 0.35552 0.35567 Eigenvalues --- 0.35719 0.35918 0.35973 0.36134 0.36259 Eigenvalues --- 0.37290 0.40822 0.41716 0.42311 0.42618 Eigenvalues --- 0.43268 0.44483 0.44955 0.45547 0.45904 Eigenvalues --- 0.46537 0.46589 0.47202 0.47434 0.47709 Eigenvalues --- 0.48814 0.49141 0.49753 0.49867 0.52267 Eigenvalues --- 0.52991 0.53794 0.55159 0.56512 0.61140 Eigenvalues --- 0.63288 0.66958 1.26378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.41598818D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47092383D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 -0.00000 0.00000 -0.00000 -0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 0.00000 0.00000 2.66309 R6 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 -0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45217 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 0.00000 0.00000 0.00000 0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 -0.00000 0.00000 -0.00000 -0.00000 2.92870 R18 2.89465 0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 -0.00000 0.00000 -0.00000 -0.00000 2.83994 R21 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 -0.00000 0.00000 -0.00000 -0.00000 2.06446 R23 2.05751 0.00000 0.00000 0.00000 0.00000 2.05751 R24 2.63696 0.00000 0.00000 0.00000 0.00000 2.63696 R25 2.63785 0.00000 0.00000 0.00000 0.00000 2.63785 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06169 R27 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R28 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R29 2.61885 0.00000 0.00000 0.00000 0.00000 2.61885 R30 2.63054 -0.00000 0.00000 -0.00000 -0.00000 2.63054 R31 2.04911 0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 -0.00000 0.00000 -0.00000 -0.00000 2.59532 R33 2.77361 -0.00000 0.00000 -0.00000 -0.00000 2.77361 R34 2.62424 -0.00000 0.00000 -0.00000 -0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 -0.00000 0.00000 -0.00000 -0.00000 2.62263 R37 2.04961 -0.00000 0.00000 -0.00000 -0.00000 2.04961 R38 2.04235 0.00000 0.00000 0.00000 0.00000 2.04235 R39 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R40 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R41 2.65250 -0.00000 0.00000 -0.00000 -0.00000 2.65250 R42 2.04321 0.00000 0.00000 0.00000 0.00000 2.04321 R43 2.61863 -0.00000 0.00000 0.00000 0.00000 2.61864 R44 2.05086 0.00000 0.00000 0.00000 0.00000 2.05086 R45 2.61972 -0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 0.00000 0.00000 0.00000 0.00000 2.04980 R47 2.65203 -0.00000 0.00000 -0.00000 -0.00000 2.65203 R48 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R49 2.65024 -0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 -0.00000 0.00000 -0.00000 -0.00000 2.05099 R51 2.69951 -0.00000 0.00000 -0.00000 -0.00000 2.69951 A1 1.56213 0.00000 0.00000 0.00000 0.00000 1.56213 A2 1.85967 -0.00000 0.00000 0.00000 0.00000 1.85967 A3 2.09169 -0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 0.00000 0.00000 0.00000 0.00000 1.91271 A5 2.26704 -0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 0.00000 0.00000 -0.00000 -0.00000 1.95529 A7 1.79115 0.00000 0.00000 0.00000 0.00000 1.79115 A8 1.79070 -0.00000 0.00000 -0.00000 -0.00000 1.79070 A9 1.87904 -0.00000 0.00000 0.00000 0.00000 1.87904 A10 1.90095 -0.00000 0.00000 0.00000 0.00000 1.90095 A11 1.93590 0.00000 0.00000 -0.00000 -0.00000 1.93590 A12 1.92271 0.00000 0.00000 -0.00000 -0.00000 1.92270 A13 1.90974 -0.00000 0.00000 -0.00000 -0.00000 1.90974 A14 1.91526 -0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 -0.00000 0.00000 -0.00000 -0.00000 1.94112 A16 1.94632 0.00000 0.00000 0.00000 0.00000 1.94632 A17 1.85780 0.00000 0.00000 -0.00000 -0.00000 1.85780 A18 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A19 1.90666 0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 -0.00000 0.00000 0.00000 0.00000 1.88352 A21 1.91739 -0.00000 0.00000 -0.00000 -0.00000 1.91739 A22 1.90170 0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 0.00000 0.00000 0.00000 0.00000 1.88248 A24 1.90005 0.00000 0.00000 -0.00000 -0.00000 1.90005 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A27 2.14221 -0.00000 0.00000 0.00000 0.00000 2.14221 A28 2.10629 0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 -0.00000 0.00000 -0.00000 -0.00000 2.03463 A30 1.92349 0.00000 0.00000 -0.00000 -0.00000 1.92349 A31 1.92852 0.00000 0.00000 0.00000 0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 -0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 0.00000 0.00000 1.89642 A35 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A36 1.98368 -0.00000 0.00000 0.00000 0.00000 1.98368 A37 2.12102 0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 A40 2.04595 0.00000 0.00000 0.00000 0.00000 2.04595 A41 2.15531 -0.00000 0.00000 -0.00000 -0.00000 2.15531 A42 2.13215 -0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A44 2.09276 0.00000 0.00000 0.00000 0.00000 2.09276 A45 2.00216 -0.00000 0.00000 0.00000 0.00000 2.00216 A46 2.07486 -0.00000 0.00000 0.00000 0.00000 2.07487 A47 2.20608 0.00000 0.00000 -0.00000 -0.00000 2.20608 A48 2.04853 0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 -0.00000 0.00000 -0.00000 -0.00000 2.11122 A50 2.12343 0.00000 0.00000 0.00000 0.00000 2.12343 A51 2.06622 0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 -0.00000 0.00000 -0.00000 -0.00000 2.12222 A53 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A54 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A55 2.14141 0.00000 0.00000 0.00000 0.00000 2.14141 A56 2.21514 0.00000 0.00000 -0.00000 -0.00000 2.21514 A57 1.92150 0.00000 0.00000 -0.00000 -0.00000 1.92150 A58 2.10880 -0.00000 0.00000 0.00000 0.00000 2.10880 A59 2.25282 -0.00000 0.00000 -0.00000 -0.00000 2.25282 A60 2.06870 -0.00000 0.00000 -0.00000 -0.00000 2.06870 A61 2.08497 -0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 0.00000 0.00000 0.00000 0.00000 2.12951 A63 2.12446 0.00000 0.00000 -0.00000 -0.00000 2.12446 A64 2.08295 0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 -0.00000 0.00000 0.00000 0.00000 2.07578 A66 2.00342 0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 0.00000 0.00000 2.12247 A68 2.15727 -0.00000 0.00000 -0.00000 -0.00000 2.15727 A69 2.10808 -0.00000 0.00000 -0.00000 -0.00000 2.10808 A70 2.09976 0.00000 0.00000 -0.00000 -0.00000 2.09976 A71 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A72 2.10866 -0.00000 0.00000 -0.00000 -0.00000 2.10866 A73 2.07383 0.00000 0.00000 0.00000 0.00000 2.07383 A74 2.10070 -0.00000 0.00000 -0.00000 -0.00000 2.10070 A75 2.08930 0.00000 0.00000 -0.00000 -0.00000 2.08930 A76 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A78 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 -0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 0.00000 0.00000 0.00000 0.00000 2.09224 A81 2.09589 0.00000 0.00000 0.00000 0.00000 2.09589 A82 2.09324 -0.00000 0.00000 -0.00000 -0.00000 2.09324 A83 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A84 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 A85 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D1 0.00512 -0.00000 0.00000 -0.00000 -0.00000 0.00512 D2 -3.12673 -0.00000 0.00000 -0.00000 -0.00000 -3.12673 D3 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D4 3.12628 0.00000 0.00000 -0.00000 -0.00000 3.12627 D5 -2.85343 -0.00000 0.00000 0.00000 0.00000 -2.85342 D6 -0.76882 0.00000 0.00000 0.00000 0.00000 -0.76881 D7 1.34083 0.00000 0.00000 0.00000 0.00000 1.34083 D8 3.00632 -0.00000 0.00000 0.00000 0.00000 3.00632 D9 0.01303 0.00000 0.00000 -0.00000 -0.00000 0.01303 D10 -1.01139 0.00000 0.00000 -0.00000 -0.00000 -1.01139 D11 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-0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 0.00000 0.00000 0.00271 D122 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 -0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-9.789850D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631692 2.627293 2 9 0 -3.562801 -1.020785 1.750594 3 9 0 -6.953378 -0.906722 -1.482001 4 8 0 -0.769936 0.276642 -1.202661 5 7 0 -2.140096 1.986271 0.764593 6 7 0 1.556662 -1.067907 0.257505 7 7 0 -1.856133 2.696927 -0.348572 8 7 0 -3.727584 3.486295 0.631643 9 7 0 8.614633 0.925733 -1.746725 10 6 0 -1.498095 -0.215779 -0.101169 11 6 0 -0.872860 -1.581966 0.305570 12 6 0 -1.383113 0.793856 1.069000 13 6 0 -2.971804 -0.418688 -0.466371 14 6 0 -0.802215 -2.535820 -0.888247 15 6 0 0.489648 -1.405100 0.914498 16 6 0 -3.934389 -0.804861 0.467168 17 6 0 -3.417728 -0.207002 -1.772070 18 6 0 2.656355 -0.963626 1.077728 19 6 0 -5.274435 -0.975568 0.157848 20 6 0 -4.752179 -0.367051 -2.134484 21 6 0 -3.262336 2.458927 1.325575 22 6 0 2.412400 -1.232692 2.402217 23 6 0 -5.660141 -0.748952 -1.156813 24 6 0 3.943573 -0.572025 0.491256 25 6 0 -2.836966 3.584898 -0.382950 26 6 0 5.139970 -0.644454 1.221739 27 6 0 3.983760 -0.110180 -0.833622 28 6 0 6.343020 -0.258776 0.652398 29 6 0 5.181398 0.276656 -1.414867 30 6 0 6.368672 0.205285 -0.671800 31 6 0 7.606495 0.602175 -1.264200 32 1 0 -1.530524 -2.008503 1.069795 33 1 0 -0.332797 1.064112 1.200446 34 1 0 -1.767349 0.383387 2.001382 35 1 0 -0.134133 -2.134908 -1.651936 36 1 0 -1.794083 -2.674793 -1.326371 37 1 0 -0.424093 -3.510696 -0.569699 38 1 0 -0.986160 1.226152 -1.277083 39 1 0 -2.686435 0.085465 -2.517369 40 1 0 -5.988631 -1.272222 0.917238 41 1 0 -5.088485 -0.200769 -3.152141 42 1 0 -3.688649 2.036094 2.224201 43 1 0 3.095738 -1.208287 3.239751 44 1 0 -2.901144 4.328363 -1.165371 45 1 0 5.137421 -1.015971 2.241434 46 1 0 3.058476 -0.057142 -1.397207 47 1 0 7.264483 -0.319154 1.222463 48 1 0 5.205214 0.635672 -2.438829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455192 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545128 4.266747 6.301852 0.000000 5 N 4.998349 3.469679 6.048494 2.944530 0.000000 6 N 2.562163 5.332958 8.687499 3.058260 4.821946 7 N 5.869341 4.597891 6.344514 2.786947 1.350853 8 N 7.094781 4.646825 5.845669 4.734367 2.188120 9 N 9.345096 12.818349 15.677722 9.422711 11.094848 10 C 3.815616 2.887919 5.669587 1.409247 2.451680 11 C 2.840207 3.104642 6.373701 2.395783 3.814302 12 C 3.593685 2.916939 6.358257 2.409137 1.444832 13 C 4.998603 2.372074 4.137948 2.423598 2.826807 14 C 3.952762 4.108485 6.390877 2.830166 4.997110 15 C 1.749107 4.155611 7.835192 2.982813 4.294115 16 C 5.235374 1.353471 3.594987 3.737879 3.331421 17 C 6.233552 3.618350 3.615878 2.751170 3.588516 18 C 2.536675 6.255711 9.944970 4.298594 5.639671 19 C 6.555259 2.338499 2.347913 4.869243 4.354849 20 C 7.394854 4.115316 2.358444 4.140156 4.556945 21 C 5.884363 3.518425 5.730085 4.167302 1.340719 22 C 1.712463 6.014362 10.144517 5.039891 5.811089 23 C 7.506468 3.595239 1.342796 4.996803 4.854272 24 C 3.975642 7.624498 11.079229 5.080036 6.605348 25 C 7.016370 5.127491 6.190914 3.986113 2.087604 26 C 4.702530 8.726944 12.394679 6.453924 7.754293 27 C 4.966932 8.028572 10.985257 4.783665 6.667159 28 C 6.076923 9.995598 13.482199 7.370350 8.775881 29 C 6.285606 9.389596 12.192526 5.955116 7.827969 30 C 6.759390 10.295892 13.392909 7.158676 8.811031 31 C 8.183899 11.682301 14.639471 8.382980 10.051257 32 H 2.797329 2.359921 6.093680 3.311259 4.052523 33 H 3.240771 3.883605 7.410250 2.566345 2.075253 34 H 3.294189 2.293086 6.379126 3.357398 2.058598 35 H 4.400989 4.957242 6.931048 2.534100 5.181468 36 H 4.822329 3.915587 5.456063 3.126523 5.120290 37 H 3.893463 4.629785 7.088339 3.855409 5.911146 38 H 5.144775 4.566687 6.340255 0.976658 2.465317 39 H 6.427308 4.495255 4.501470 2.331946 3.831817 40 H 6.973467 2.577277 2.611642 5.841894 5.045027 41 H 8.347554 5.199707 2.601070 4.762169 5.368142 42 H 5.781568 3.095909 5.749310 4.833005 2.128604 43 H 2.449301 6.825605 11.107232 6.073176 6.614042 44 H 7.957873 6.128135 6.627743 4.578196 3.128794 45 H 4.435003 8.714059 12.651614 6.959132 8.009792 46 H 4.893670 7.394496 10.048194 3.847857 5.989497 47 H 6.780416 10.862840 14.484714 8.413566 9.693850 48 H 7.109541 9.857647 12.293326 6.112236 8.126476 6 7 8 9 10 6 N 0.000000 7 N 5.117467 0.000000 8 N 6.985986 2.255273 0.000000 9 N 7.603059 10.711158 12.827449 0.000000 10 C 3.191600 2.945039 4.383262 10.309131 0.000000 11 C 2.483776 4.438879 5.826066 10.025617 1.556541 12 C 3.573089 2.419698 3.596811 10.387523 1.549800 13 C 4.631682 3.311443 4.126225 11.734236 1.531784 14 C 3.005298 5.365038 6.865400 10.069577 2.546827 15 C 1.297635 4.891284 6.464581 8.861731 2.529266 16 C 5.501345 4.152963 4.299284 12.859792 2.570127 17 C 5.441037 3.591340 4.417498 12.085588 2.544990 18 C 1.375851 5.983020 7.794580 6.859176 4.382754 19 C 6.832448 5.042666 4.746099 14.147387 3.860714 20 C 6.783383 4.578704 4.852786 13.434781 3.840093 21 C 6.066472 2.199277 1.324192 12.363338 3.507449 22 C 2.315002 6.420991 7.943751 7.767896 4.753213 23 C 7.360996 5.195942 4.987050 14.384775 4.326809 24 C 2.449058 6.710287 8.679650 5.391720 5.485402 25 C 6.431387 1.323521 1.353633 11.835124 4.039445 26 C 3.734858 7.910509 9.800246 4.832240 6.782165 27 C 2.828181 6.497651 8.634030 4.832376 5.531580 28 C 4.870304 8.772926 10.744443 3.509854 7.877360 29 C 4.212290 7.518081 9.688135 3.509777 6.825242 30 C 5.063602 8.600010 10.695718 2.592075 7.898667 31 C 6.457960 9.734869 11.847942 1.163556 9.214947 32 H 3.327950 4.925328 5.933958 10.930084 2.141511 33 H 3.000783 2.717737 4.208930 9.421331 2.165697 34 H 4.024476 3.298884 3.917493 11.051153 2.202775 35 H 2.764641 5.292511 7.051635 9.269165 2.819278 36 H 4.039584 5.460340 6.747685 11.021881 2.763237 37 H 3.251903 6.374498 7.830337 10.137350 3.497068 38 H 3.752814 1.944778 4.033223 9.616967 1.929771 39 H 5.199429 3.494683 4.750359 11.358437 2.709413 40 H 7.576836 5.868046 5.276115 15.006100 4.724208 41 H 7.519015 5.167663 5.455594 13.820986 4.711640 42 H 6.404374 3.227070 2.154261 12.975820 3.908555 43 H 3.358906 7.255879 8.683263 7.738035 5.766291 44 H 7.142573 2.102568 2.149731 12.022021 4.873428 45 H 4.093961 8.330879 10.072247 5.636189 7.082244 46 H 2.452583 5.730437 7.919772 5.653237 4.739960 47 H 5.837037 9.733988 11.647148 3.491236 8.862588 48 H 4.846063 7.647259 9.866546 3.491029 7.150103 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905765 3.060611 0.000000 15 C 1.502832 2.892493 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826733 4.486925 17 C 3.561385 3.634976 1.395890 3.611847 4.890876 18 C 3.665233 4.405238 5.861516 4.277682 2.217242 19 C 4.445605 4.370749 2.449873 4.850716 5.829380 20 C 4.741202 4.791724 2.440288 4.675348 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401581 22 C 3.912909 4.504474 6.154759 4.781114 2.437214 23 C 5.074498 5.062358 2.795164 5.183094 6.522328 24 C 4.924682 5.529287 6.983051 5.318085 3.578093 25 C 5.570301 3.465799 4.006724 6.469831 6.135944 26 C 6.154058 6.681518 8.288641 6.583227 4.722127 27 C 5.201026 5.765465 6.972082 5.365843 4.116013 28 C 7.344389 7.808632 9.383132 7.655907 5.970320 29 C 6.562653 7.037749 8.237587 6.632569 5.501524 30 C 7.522586 7.966617 9.363548 7.679983 6.298619 31 C 8.895735 9.289436 10.657349 8.983026 7.708786 32 H 1.094758 2.806234 2.639054 2.154629 2.114073 33 H 2.845030 1.092465 3.455623 4.188377 2.618242 34 H 2.745632 1.088787 2.860741 4.219384 3.077992 35 H 2.164092 4.188210 3.521839 1.091002 2.740128 36 H 2.169367 4.235355 2.686380 1.093191 3.442243 37 H 2.165061 4.704703 4.007746 1.093085 2.733367 38 H 3.225392 2.418379 2.702875 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907851 40 H 5.161511 5.050000 3.426973 5.635190 6.479642 41 H 5.624497 5.704129 3.426542 5.380501 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569139 43 H 4.949628 5.364778 7.153591 5.830673 3.498177 44 H 6.419469 4.448547 4.798759 7.183265 6.978247 45 H 6.339669 6.867856 8.570210 6.883613 4.849122 46 H 4.547520 5.151126 6.112401 4.616040 3.709427 47 H 8.285634 8.720279 10.375145 8.627881 6.868225 48 H 7.027989 7.465651 8.477375 6.967917 6.135643 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620868 6.751911 0.000000 19 C 1.385837 2.786152 7.983968 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441051 4.089832 6.841506 4.148239 4.709330 22 C 6.648999 7.243418 1.373383 8.011913 8.524212 23 C 2.370371 2.387607 8.614137 1.388690 1.387834 24 C 7.881439 7.710035 1.467730 9.232859 9.085848 25 C 4.604022 4.079883 7.280057 5.199190 4.727982 26 C 9.107091 9.076808 2.508178 10.473841 10.449680 27 C 8.054299 7.461373 2.478635 9.351262 8.835998 28 C 10.293574 10.057481 3.777462 11.650049 11.440362 29 C 9.370662 8.620121 3.758613 10.647345 9.980389 30 C 10.414928 9.856683 4.267142 11.732207 11.231222 31 C 11.754548 11.065540 5.695634 13.054879 12.427133 32 H 2.755083 3.857867 4.315296 3.989420 4.831235 33 H 4.123375 4.468599 3.614113 5.446751 5.718472 34 H 2.908919 4.160679 4.715584 4.188679 5.155362 35 H 4.549899 3.809626 4.075510 5.571544 4.968352 36 H 3.360705 2.987451 5.339867 4.147665 3.837845 37 H 4.551793 4.617569 4.323279 5.521053 5.573454 38 H 3.982396 2.865565 4.858825 5.029503 4.178078 39 H 3.355225 1.084342 6.524624 3.870443 2.149109 40 H 2.154275 3.869964 8.651981 1.083860 3.414844 41 H 3.846591 2.167041 8.857556 3.404544 1.084609 42 H 3.349415 4.590758 7.111385 3.981789 5.089630 43 H 7.567869 8.279260 2.219743 8.922560 9.548815 44 H 5.484776 4.604832 7.995151 5.959456 5.139302 45 H 9.246098 9.484367 2.740920 10.618367 10.833926 46 H 7.275654 6.488775 2.666218 8.526378 7.851494 47 H 11.234817 11.094567 4.655227 12.601141 12.476841 48 H 9.698057 8.689637 4.628240 10.916129 10.012380 21 22 23 24 25 21 C 0.000000 22 C 6.854914 0.000000 23 C 4.711921 8.835532 0.000000 24 C 7.861799 2.536286 9.745704 0.000000 25 C 2.089931 7.649979 5.229860 8.001247 0.000000 26 C 8.957707 3.029718 11.059423 1.403644 9.170275 27 C 7.985509 3.768270 9.670435 1.403644 7.770393 28 C 10.005096 4.411366 12.148637 2.425167 10.005894 29 C 9.141607 4.951324 10.892999 2.426062 8.735186 30 C 10.090824 5.212432 12.076346 2.799646 9.810657 31 C 11.326339 6.617248 13.335693 4.228163 10.896748 32 H 4.798180 4.233660 4.857776 5.688929 5.924812 33 H 3.247055 3.775668 6.101185 4.633275 3.890034 34 H 2.645670 4.499187 5.139087 5.983972 4.132650 35 H 6.305121 4.871856 5.718635 4.864520 6.452272 36 H 5.961851 5.803148 4.322501 6.375429 6.415713 37 H 6.876343 4.697582 5.948793 5.370095 7.496952 38 H 3.670768 5.579729 5.075588 5.537394 3.128679 39 H 4.553372 7.206802 3.374950 7.310344 4.101759 40 H 4.639062 8.531357 2.164118 9.965963 5.934231 41 H 5.518944 9.390370 2.146771 9.746294 5.202790 42 H 1.080768 6.923832 4.803594 8.249618 3.149825 43 H 7.585356 1.081207 9.808474 2.945824 8.443669 44 H 3.135294 8.478607 5.778517 8.579532 1.081223 45 H 9.136172 2.738350 11.322841 2.164598 9.573204 46 H 7.327811 4.029262 8.749324 2.148207 7.003528 47 H 10.887713 5.076325 13.148824 3.409846 10.947979 48 H 9.444279 5.892904 11.027995 3.411109 8.809156 26 27 28 29 30 26 C 0.000000 27 C 2.418012 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810228 6.134652 8.076414 7.513015 8.386376 33 H 5.733309 4.914169 6.827659 6.153560 7.010890 34 H 7.026760 6.430872 8.246830 7.743851 8.565772 35 H 6.188346 4.661137 7.126242 5.841807 6.980232 36 H 7.661347 6.340624 8.715797 7.574709 8.680662 37 H 6.510253 5.573359 7.606729 6.817615 7.743423 38 H 6.875519 5.165516 7.723004 6.241739 7.449973 39 H 8.704386 6.882208 9.575854 7.947003 9.242048 40 H 11.150452 10.191391 12.376059 11.515524 12.546355 41 H 11.133238 9.364261 12.048120 10.426723 11.729596 42 H 9.280883 8.533618 10.410158 9.747624 10.624895 43 H 2.927314 4.311240 4.259203 5.312297 5.292496 44 H 9.751242 8.198331 10.478583 9.044671 10.157405 45 H 1.085270 3.406958 2.133507 3.878319 3.390336 46 H 3.396532 1.084708 3.876824 2.149076 3.398894 47 H 2.149273 3.877409 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785105 0.000000 33 H 8.325877 3.300391 0.000000 34 H 9.928788 2.577804 1.778433 0.000000 35 H 8.219445 3.061651 4.290603 4.728206 0.000000 36 H 9.955564 2.501003 4.743371 4.519637 1.775642 37 H 9.049220 2.483690 4.906182 4.855788 1.774291 38 H 8.615291 4.033257 2.567351 3.474023 3.487577 39 H 10.381803 4.311448 4.507717 4.620886 3.491888 40 H 13.896024 4.521073 6.125939 4.662149 6.451359 41 H 12.859688 5.809624 6.569742 6.158732 5.526040 42 H 11.908205 4.727465 3.640682 2.544108 6.712398 43 H 6.626483 5.172170 4.591014 5.264655 5.934584 44 H 11.149203 6.857874 4.780045 5.184270 7.047479 45 H 4.583033 6.842467 5.944215 7.049232 6.648280 46 H 4.597484 5.563527 4.416531 5.918873 3.817689 47 H 2.673820 8.957084 7.722213 9.092538 8.142398 48 H 2.673392 8.041907 6.640591 8.270172 6.066624 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984036 4.822245 0.000000 39 H 3.135888 4.673755 2.393828 0.000000 40 H 4.959357 6.179469 6.006799 4.954225 0.000000 41 H 4.506364 6.275443 4.730858 2.500942 4.303269 42 H 6.195837 7.016416 4.496492 5.224162 4.235921 43 H 6.849120 5.674698 6.556689 8.261461 9.376775 44 H 7.091946 8.242661 3.647376 4.458271 6.725801 45 H 7.970363 6.712419 7.409813 9.223454 11.207507 46 H 5.514023 4.973941 4.245039 5.854836 9.417177 47 H 9.700681 8.515397 8.758357 10.638178 13.290844 48 H 7.822206 7.237065 6.327040 7.911196 11.840837 41 42 43 44 45 41 H 0.000000 42 H 5.989002 0.000000 43 H 10.433258 7.588495 0.000000 44 H 5.407841 4.166997 9.274815 0.000000 45 H 11.589839 9.338893 2.280810 10.236541 0.000000 46 H 8.335071 7.938509 4.777855 7.402937 4.298962 47 H 13.105228 11.248190 4.715766 11.429835 2.459318 48 H 10.352231 10.139321 6.332167 8.998372 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865687 0.0627920 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0824203166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0281659519 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2405 746. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2456 923. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001294 -0.000001777 -0.000001358 2 9 0.000000856 -0.000001241 0.000001079 3 9 -0.000000643 0.000000877 0.000002774 4 8 -0.000000530 0.000000723 0.000000685 5 7 0.000000312 -0.000000629 0.000002538 6 7 0.000000086 -0.000000157 -0.000001417 7 7 -0.000000061 0.000000187 0.000002630 8 7 0.000000366 -0.000000705 0.000004268 9 7 -0.000000891 0.000001266 -0.000003484 10 6 -0.000000052 0.000000033 0.000000508 11 6 0.000000117 -0.000000204 -0.000000660 12 6 0.000000549 -0.000000765 0.000001231 13 6 -0.000000281 0.000000249 0.000001183 14 6 -0.000000384 0.000000540 -0.000001328 15 6 0.000000600 -0.000000600 -0.000001179 16 6 0.000000205 -0.000000370 0.000001274 17 6 -0.000000795 0.000001119 0.000001588 18 6 0.000000397 -0.000000748 -0.000001948 19 6 0.000000252 -0.000000202 0.000002037 20 6 -0.000000963 0.000001363 0.000002045 21 6 0.000000473 -0.000000772 0.000003135 22 6 0.000001188 -0.000001584 -0.000001909 23 6 -0.000000673 0.000000666 0.000002200 24 6 0.000000309 -0.000000287 -0.000002193 25 6 -0.000000401 0.000000320 0.000003826 26 6 0.000000704 -0.000000737 -0.000002812 27 6 -0.000000378 0.000000647 -0.000002175 28 6 0.000000285 -0.000000369 -0.000003136 29 6 -0.000000683 0.000000971 -0.000002254 30 6 -0.000000311 0.000000551 -0.000002957 31 6 -0.000000569 0.000000942 -0.000003208 32 1 0.000000588 -0.000000759 -0.000000587 33 1 0.000000587 -0.000000819 0.000000907 34 1 0.000000957 -0.000001368 0.000001117 35 1 -0.000000752 0.000001087 -0.000001326 36 1 -0.000000565 0.000000852 -0.000000876 37 1 -0.000000219 0.000000376 -0.000002110 38 1 -0.000000652 0.000000842 0.000001303 39 1 -0.000001207 0.000001632 0.000001379 40 1 0.000000445 -0.000000722 0.000002045 41 1 -0.000001523 0.000002025 0.000002311 42 1 0.000001110 -0.000001515 0.000003088 43 1 0.000001586 -0.000002142 -0.000002243 44 1 -0.000000594 0.000000707 0.000004317 45 1 0.000001100 -0.000001401 -0.000003122 46 1 -0.000000655 0.000000937 -0.000001463 47 1 0.000000602 -0.000000711 -0.000003654 48 1 -0.000001184 0.000001676 -0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004317 RMS 0.000001496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000045 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 2.05D-11 DEPred=-9.79D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00124 0.00224 0.00350 0.00369 0.00648 Eigenvalues --- 0.00690 0.01022 0.01250 0.01460 0.01542 Eigenvalues --- 0.01817 0.01902 0.01925 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02165 0.02169 0.02178 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02226 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02433 Eigenvalues --- 0.02478 0.02511 0.02794 0.03546 0.04069 Eigenvalues --- 0.04903 0.05136 0.05444 0.05624 0.05651 Eigenvalues --- 0.05680 0.05940 0.06291 0.06712 0.06880 Eigenvalues --- 0.07876 0.08540 0.08745 0.09193 0.12621 Eigenvalues --- 0.14392 0.14963 0.15599 0.15970 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16064 0.16111 0.16281 0.16331 0.17248 Eigenvalues --- 0.17836 0.20062 0.20681 0.21807 0.22052 Eigenvalues --- 0.22545 0.22762 0.23189 0.23954 0.24212 Eigenvalues --- 0.24479 0.24705 0.24961 0.25003 0.25174 Eigenvalues --- 0.25348 0.25839 0.25942 0.26461 0.27469 Eigenvalues --- 0.28023 0.28708 0.30727 0.32023 0.32230 Eigenvalues --- 0.32958 0.33703 0.34263 0.34452 0.34461 Eigenvalues --- 0.34598 0.34674 0.34884 0.35265 0.35340 Eigenvalues --- 0.35367 0.35392 0.35465 0.35552 0.35587 Eigenvalues --- 0.35719 0.35927 0.35978 0.36166 0.36286 Eigenvalues --- 0.37304 0.41141 0.41758 0.42340 0.42626 Eigenvalues --- 0.43279 0.44601 0.45034 0.45602 0.46021 Eigenvalues --- 0.46556 0.46743 0.47301 0.47441 0.47763 Eigenvalues --- 0.49122 0.49233 0.49789 0.49980 0.52282 Eigenvalues --- 0.53202 0.53857 0.55480 0.56568 0.61209 Eigenvalues --- 0.63316 0.67101 1.26523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.86764518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35689 0.64311 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 -0.00000 0.00000 3.30533 R2 3.23609 -0.00000 -0.00000 0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 -0.00000 -0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 -0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 0.00000 0.00000 -0.00000 0.00000 2.55274 R8 2.73034 0.00000 -0.00000 -0.00000 -0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 -0.00000 -0.00000 0.00000 -0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 0.00000 2.59998 R12 2.50109 0.00000 0.00000 -0.00000 0.00000 2.50109 R13 2.50236 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0.00000 0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 0.00000 0.00000 2.04820 R36 2.62263 0.00000 0.00000 -0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 -0.00000 0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 -0.00000 -0.00000 -0.00000 2.04321 R43 2.61864 -0.00000 -0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 -0.00000 0.00000 -0.00000 2.05086 R45 2.61972 -0.00000 -0.00000 -0.00000 -0.00000 2.61972 R46 2.04980 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 -0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 -0.00000 -0.00000 2.65024 R50 2.05099 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.895367D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631686 2.627291 2 9 0 -3.562803 -1.020794 1.750589 3 9 0 -6.953375 -0.906722 -1.482012 4 8 0 -0.769935 0.276653 -1.202654 5 7 0 -2.140104 1.986269 0.764606 6 7 0 1.556664 -1.067906 0.257503 7 7 0 -1.856142 2.696931 -0.348556 8 7 0 -3.727597 3.486289 0.631661 9 7 0 8.614640 0.925710 -1.746734 10 6 0 -1.498096 -0.215774 -0.101167 11 6 0 -0.872858 -1.581962 0.305567 12 6 0 -1.383118 0.793855 1.069008 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802212 -2.535810 -0.888255 15 6 0 0.489649 -1.405097 0.914495 16 6 0 -3.934390 -0.804864 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274435 -0.975573 0.157840 20 6 0 -4.752176 -0.367042 -2.134488 21 6 0 -3.262346 2.458919 1.325589 22 6 0 2.412400 -1.232687 2.402216 23 6 0 -5.660138 -0.748950 -1.156821 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836978 3.584899 -0.382931 26 6 0 5.139968 -0.644419 1.221749 27 6 0 3.983769 -0.110220 -0.833638 28 6 0 6.343018 -0.258747 0.652406 29 6 0 5.181408 0.276610 -1.414885 30 6 0 6.368677 0.205273 -0.671806 31 6 0 7.606501 0.602157 -1.264207 32 1 0 -1.530521 -2.008504 1.069790 33 1 0 -0.332803 1.064113 1.200457 34 1 0 -1.767354 0.383380 2.001387 35 1 0 -0.134129 -2.134894 -1.651942 36 1 0 -1.794079 -2.674784 -1.326379 37 1 0 -0.424087 -3.510688 -0.569711 38 1 0 -0.986163 1.226163 -1.277073 39 1 0 -2.686431 0.085480 -2.517367 40 1 0 -5.988631 -1.272232 0.917227 41 1 0 -5.088480 -0.200755 -3.152145 42 1 0 -3.688658 2.036081 2.224213 43 1 0 3.095737 -1.208283 3.239750 44 1 0 -2.901158 4.328368 -1.165349 45 1 0 5.137414 -1.015903 2.241457 46 1 0 3.058490 -0.057208 -1.397231 47 1 0 7.264477 -0.319098 1.222481 48 1 0 5.205229 0.635594 -2.438858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998343 3.469678 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869335 4.597889 6.344511 2.786947 1.350853 8 N 7.094775 4.646822 5.845665 4.734368 2.188120 9 N 9.345097 12.818357 15.677722 9.422714 11.094869 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593679 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952765 4.108484 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255714 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556944 21 C 5.884357 3.518424 5.730083 4.167303 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080036 6.605358 25 C 7.016363 5.127489 6.190909 3.986114 2.087604 26 C 4.702530 8.726944 12.394679 6.453918 7.754285 27 C 4.966934 8.028582 10.985259 4.783676 6.667194 28 C 6.076923 9.995600 13.482199 7.370347 8.775879 29 C 6.285607 9.389607 12.192528 5.955126 7.828004 30 C 6.759391 10.295899 13.392909 7.158679 8.811048 31 C 8.183900 11.682308 14.639471 8.382984 10.051276 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379126 3.357397 2.058598 35 H 4.400991 4.957241 6.931046 2.534101 5.181469 36 H 4.822332 3.915584 5.456061 3.126525 5.120290 37 H 3.893469 4.629784 7.088338 3.855409 5.911146 38 H 5.144770 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781562 3.095908 5.749310 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614041 44 H 7.957867 6.128132 6.627736 4.578197 3.128794 45 H 4.435003 8.714055 12.651613 6.959122 8.009769 46 H 4.893671 7.394511 10.048198 3.847877 5.989550 47 H 6.780416 10.862839 14.484712 8.413559 9.693838 48 H 7.109543 9.857661 12.293329 6.112252 8.126525 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985993 2.255273 0.000000 9 N 7.603058 10.711181 12.827476 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573096 2.419698 3.596811 10.387539 1.549800 13 C 4.631684 3.311441 4.126224 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069568 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152960 4.299281 12.859796 2.570127 17 C 5.441037 3.591338 4.417497 12.085589 2.544990 18 C 1.375851 5.983025 7.794585 6.859176 4.382755 19 C 6.832449 5.042662 4.746096 14.147391 3.860714 20 C 6.783383 4.578700 4.852784 13.434780 3.840093 21 C 6.066478 2.199277 1.324191 12.363361 3.507449 22 C 2.315002 6.420989 7.943750 7.767898 4.753211 23 C 7.360997 5.195938 4.987047 14.384776 4.326810 24 C 2.449058 6.710297 8.679662 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835151 4.039445 26 C 3.734860 7.910502 9.800238 4.832240 6.782162 27 C 2.828178 6.497690 8.634069 4.832376 5.531591 28 C 4.870305 8.772924 10.744441 3.509854 7.877359 29 C 4.212288 7.518120 9.688177 3.509777 6.825252 30 C 5.063602 8.600029 10.695739 2.592074 7.898672 31 C 6.457959 9.734891 11.847966 1.163556 9.214952 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000792 2.717738 4.208930 9.421349 2.165697 34 H 4.024482 3.298884 3.917493 11.051169 2.202775 35 H 2.764638 5.292511 7.051635 9.269155 2.819278 36 H 4.039581 5.460340 6.747684 11.021873 2.763237 37 H 3.251898 6.374498 7.830336 10.137336 3.497068 38 H 3.752818 1.944779 4.033224 9.616978 1.929771 39 H 5.199429 3.494682 4.750359 11.358436 2.709413 40 H 7.576837 5.868043 5.276111 15.006104 4.724208 41 H 7.519015 5.167660 5.455592 13.820984 4.711640 42 H 6.404380 3.227070 2.154261 12.975842 3.908556 43 H 3.358906 7.255877 8.683261 7.738039 5.766290 44 H 7.142580 2.102568 2.149731 12.022050 4.873427 45 H 4.093965 8.330854 10.072219 5.636189 7.082237 46 H 2.452577 5.730498 7.919833 5.653237 4.739978 47 H 5.837039 9.733975 11.647134 3.491236 8.862584 48 H 4.846060 7.647315 9.866607 3.491029 7.150118 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850715 5.829381 20 C 4.741202 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401582 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183093 6.522328 24 C 4.924681 5.529295 6.983053 5.318082 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681513 8.288639 6.583234 4.722128 27 C 5.201023 5.765492 6.972089 5.365826 4.116011 28 C 7.344390 7.808631 9.383131 7.655910 5.970321 29 C 6.562650 7.037775 8.237594 6.632552 5.501522 30 C 7.522586 7.966630 9.363551 7.679976 6.298619 31 C 8.895734 9.289451 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077994 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569140 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867839 8.570205 6.883631 4.849125 46 H 4.547515 5.151168 6.112413 4.616009 3.709424 47 H 8.285637 8.720271 10.375142 8.627890 6.868226 48 H 7.027984 7.465687 8.477385 6.967892 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089832 6.841511 4.148237 4.709330 22 C 6.649000 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232861 9.085848 25 C 4.604019 4.079880 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461376 2.478636 9.351267 8.836000 28 C 10.293574 10.057478 3.777462 11.650049 11.440360 29 C 9.370670 8.620124 3.758613 10.647350 9.980391 30 C 10.414932 9.856683 4.267142 11.732210 11.231222 31 C 11.754552 11.065541 5.695634 13.054882 12.427132 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614118 5.446751 5.718472 34 H 2.908919 4.160679 4.715589 4.188679 5.155362 35 H 4.549897 3.809624 4.075509 5.571541 4.968350 36 H 3.360703 2.987451 5.339866 4.147662 3.837844 37 H 4.551792 4.617569 4.323276 5.521052 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590759 7.111390 3.981789 5.089632 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604828 7.995156 5.959451 5.139297 45 H 9.246095 9.484363 2.740921 10.618365 10.833924 46 H 7.275666 6.488782 2.666218 8.526386 7.851499 47 H 11.234816 11.094564 4.655227 12.601139 12.476838 48 H 9.698067 8.689642 4.628241 10.916137 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861810 2.536286 9.745705 0.000000 25 C 2.089931 7.649977 5.229855 8.001258 0.000000 26 C 8.957699 3.029717 11.059422 1.403645 9.170267 27 C 7.985545 3.768273 9.670438 1.403645 7.770434 28 C 10.005094 4.411366 12.148636 2.425168 10.005892 29 C 9.141644 4.951327 10.893002 2.426062 8.735229 30 C 10.090843 5.212433 12.076348 2.799646 9.810678 31 C 11.326361 6.617249 13.335694 4.228164 10.896772 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633285 3.890035 34 H 2.645670 4.499187 5.139087 5.983980 4.132650 35 H 6.305121 4.871857 5.718633 4.864517 6.452272 36 H 5.961850 5.803149 4.322499 6.375427 6.415712 37 H 6.876342 4.697584 5.948792 5.370089 7.496952 38 H 3.670769 5.579726 5.075586 5.537399 3.128680 39 H 4.553373 7.206799 3.374950 7.310343 4.101758 40 H 4.639060 8.531359 2.164118 9.965966 5.934227 41 H 5.518943 9.390368 2.146771 9.746293 5.202787 42 H 1.080768 6.923831 4.803595 8.249628 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443668 44 H 3.135294 8.478605 5.778511 8.579544 1.081222 45 H 9.136147 2.738346 11.322840 2.164599 9.573177 46 H 7.327866 4.029266 8.749330 2.148207 7.003591 47 H 10.887700 5.076324 13.148822 3.409846 10.947965 48 H 9.444332 5.892908 11.028000 3.411110 8.809218 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513012 8.386375 33 H 5.733302 4.914203 6.827657 6.153592 7.010906 34 H 7.026756 6.430896 8.246831 7.743876 8.565785 35 H 6.188353 4.661117 7.126246 5.841788 6.980225 36 H 7.661354 6.340608 8.715800 7.574693 8.680655 37 H 6.510263 5.573332 7.606734 6.817588 7.743412 38 H 6.875512 5.165538 7.723001 6.241761 7.449982 39 H 8.704382 6.882211 9.575851 7.947005 9.242047 40 H 11.150453 10.191397 12.376060 11.515530 12.546358 41 H 11.133236 9.364261 12.048117 10.426723 11.729594 42 H 9.280875 8.533651 10.410156 9.747658 10.624912 43 H 2.927311 4.311245 4.259203 5.312303 5.292499 44 H 9.751233 8.198373 10.478581 9.044716 10.157428 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325894 3.300391 0.000000 34 H 9.928803 2.577803 1.778433 0.000000 35 H 8.219437 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049207 2.483690 4.906183 4.855788 1.774291 38 H 8.615301 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491886 40 H 13.896028 4.521075 6.125939 4.662149 6.451357 41 H 12.859686 5.809626 6.569741 6.158732 5.526038 42 H 11.908225 4.727464 3.640681 2.544107 6.712398 43 H 6.626486 5.172170 4.591012 5.264654 5.934584 44 H 11.149229 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944192 7.049216 6.648298 46 H 4.597484 5.563521 4.416584 5.918910 3.817653 47 H 2.673820 8.957086 7.722203 9.092532 8.142407 48 H 2.673393 8.041902 6.640635 8.270205 6.066596 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135889 4.673755 2.393826 0.000000 40 H 4.959354 6.179468 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224164 4.235921 43 H 6.849121 5.674700 6.556686 8.261458 9.376777 44 H 7.091945 8.242661 3.647377 4.458268 6.725795 45 H 7.970379 6.712445 7.409798 9.223449 11.207506 46 H 5.513995 4.973897 4.245079 5.854843 9.417186 47 H 9.700690 8.515410 8.758348 10.638173 13.290843 48 H 7.822181 7.237027 6.327073 7.911200 11.840845 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433257 7.588493 0.000000 44 H 5.407836 4.166997 9.274813 0.000000 45 H 11.589837 9.338868 2.280800 10.236513 0.000000 46 H 8.335073 7.938559 4.777861 7.403003 4.298962 47 H 13.105224 11.248177 4.715763 11.429821 2.459318 48 H 10.352232 10.139370 6.332174 8.998439 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821865090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0279321482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 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 0.000001292 -0.000001762 -0.000001417 2 9 0.000000865 -0.000001238 0.000001049 3 9 -0.000000681 0.000000875 0.000002764 4 8 -0.000000563 0.000000779 0.000000595 5 7 0.000000423 -0.000000573 0.000002336 6 7 0.000000173 -0.000000161 -0.000001412 7 7 -0.000000222 0.000000197 0.000002740 8 7 0.000000282 -0.000000469 0.000004099 9 7 -0.000000837 0.000001285 -0.000003495 10 6 -0.000000029 0.000000038 0.000000586 11 6 0.000000189 -0.000000230 -0.000000608 12 6 0.000000515 -0.000000753 0.000001228 13 6 -0.000000200 0.000000254 0.000001192 14 6 -0.000000385 0.000000563 -0.000001274 15 6 0.000000448 -0.000000624 -0.000001156 16 6 0.000000239 -0.000000393 0.000001413 17 6 -0.000000854 0.000001123 0.000001500 18 6 0.000000585 -0.000000690 -0.000001870 19 6 0.000000093 -0.000000195 0.000001897 20 6 -0.000001022 0.000001340 0.000002072 21 6 0.000000572 -0.000000929 0.000003252 22 6 0.000001189 -0.000001576 -0.000002016 23 6 -0.000000529 0.000000678 0.000002245 24 6 0.000000208 -0.000000293 -0.000002256 25 6 -0.000000244 0.000000193 0.000003818 26 6 0.000000583 -0.000000761 -0.000002883 27 6 -0.000000385 0.000000599 -0.000001938 28 6 0.000000331 -0.000000369 -0.000003171 29 6 -0.000000724 0.000001005 -0.000002285 30 6 -0.000000320 0.000000523 -0.000002886 31 6 -0.000000566 0.000000954 -0.000003243 32 1 0.000000550 -0.000000751 -0.000000580 33 1 0.000000571 -0.000000823 0.000000899 34 1 0.000000959 -0.000001382 0.000001143 35 1 -0.000000747 0.000001093 -0.000001341 36 1 -0.000000592 0.000000845 -0.000000901 37 1 -0.000000212 0.000000362 -0.000002118 38 1 -0.000000629 0.000000826 0.000001321 39 1 -0.000001199 0.000001632 0.000001375 40 1 0.000000471 -0.000000716 0.000002057 41 1 -0.000001498 0.000002019 0.000002343 42 1 0.000001042 -0.000001569 0.000003184 43 1 0.000001580 -0.000002137 -0.000002265 44 1 -0.000000614 0.000000712 0.000004330 45 1 0.000001106 -0.000001436 -0.000003113 46 1 -0.000000651 0.000000965 -0.000001481 47 1 0.000000606 -0.000000725 -0.000003671 48 1 -0.000001169 0.000001695 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004330 RMS 0.000001495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000010 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= -3.18D-12 DEPred=-1.90D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 0 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00244 0.00335 0.00364 0.00638 Eigenvalues --- 0.00692 0.01019 0.01219 0.01460 0.01541 Eigenvalues --- 0.01817 0.01902 0.01923 0.02047 0.02061 Eigenvalues --- 0.02123 0.02130 0.02163 0.02169 0.02175 Eigenvalues --- 0.02184 0.02197 0.02207 0.02222 0.02223 Eigenvalues --- 0.02244 0.02253 0.02262 0.02268 0.02435 Eigenvalues --- 0.02480 0.02512 0.02793 0.03550 0.04065 Eigenvalues --- 0.04904 0.05121 0.05429 0.05619 0.05651 Eigenvalues --- 0.05681 0.05941 0.06291 0.06709 0.06886 Eigenvalues --- 0.07882 0.08517 0.08745 0.09184 0.12576 Eigenvalues --- 0.13929 0.14944 0.15611 0.15968 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16008 0.16017 Eigenvalues --- 0.16064 0.16112 0.16242 0.16334 0.17255 Eigenvalues --- 0.17803 0.20095 0.20635 0.21792 0.22036 Eigenvalues --- 0.22507 0.22753 0.23107 0.23933 0.24214 Eigenvalues --- 0.24450 0.24706 0.24952 0.25005 0.25174 Eigenvalues --- 0.25352 0.25829 0.25910 0.26409 0.27441 Eigenvalues --- 0.28037 0.28724 0.30733 0.31986 0.32132 Eigenvalues --- 0.32945 0.33672 0.34267 0.34448 0.34452 Eigenvalues --- 0.34590 0.34654 0.34893 0.35212 0.35340 Eigenvalues --- 0.35366 0.35381 0.35462 0.35553 0.35571 Eigenvalues --- 0.35721 0.35917 0.35977 0.36148 0.36269 Eigenvalues --- 0.37307 0.40924 0.41751 0.42304 0.42576 Eigenvalues --- 0.43276 0.44493 0.44977 0.45569 0.45941 Eigenvalues --- 0.46544 0.46619 0.47174 0.47434 0.47717 Eigenvalues --- 0.48909 0.49161 0.49740 0.49872 0.52281 Eigenvalues --- 0.53095 0.53822 0.55200 0.56540 0.61183 Eigenvalues --- 0.63283 0.66958 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.68036657D-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= 1.46808302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 0.00000 0.00000 0.00000 0.00000 3.23609 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53752 -0.00000 0.00000 -0.00000 -0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 R7 2.55274 -0.00000 0.00000 -0.00000 -0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 0.00000 0.00000 0.00000 0.00000 2.53359 R10 2.45218 0.00000 0.00000 0.00000 0.00000 2.45218 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 -0.00000 0.00000 -0.00000 -0.00000 2.50109 R13 2.50236 0.00000 0.00000 0.00000 0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 R16 2.94144 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 0.00000 0.00000 -0.00000 -0.00000 -3.12650 D87 3.13058 0.00000 0.00000 0.00000 0.00000 3.13058 D88 0.00116 0.00000 0.00000 0.00000 0.00000 0.00116 D89 -2.96829 0.00000 0.00000 -0.00000 -0.00000 -2.96829 D90 0.17531 0.00000 0.00000 -0.00000 -0.00000 0.17531 D91 0.18776 -0.00000 0.00000 -0.00000 -0.00000 0.18776 D92 -2.95183 -0.00000 0.00000 -0.00000 -0.00000 -2.95183 D93 -3.14080 -0.00000 0.00000 -0.00000 -0.00000 -3.14080 D94 0.00072 -0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 -0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 -0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 -0.00000 -0.00000 -0.00442 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 -0.00000 -0.00000 3.13912 D109 -0.00425 0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D117 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D118 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 -0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 -0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 0.00000 0.00000 0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.563936D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3428 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9767 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3509 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3407 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3759 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3242 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5565 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4034 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4285 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5037 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5513 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8449 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.59 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8919 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0299 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6255 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5996 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6609 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9163 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.919 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1629 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4198 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7362 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2178 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5159 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.444 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3485 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2438 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9175 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8586 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9594 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8582 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8648 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.012 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2392 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7396 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6816 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5757 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2078 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4959 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1612 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7705 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6566 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4983 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6565 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5257 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8153 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2844 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2241 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4901 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1635 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.929 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9064 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7151 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.881 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3992 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3724 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9639 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6636 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3857 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5943 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.02 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3857 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.694 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9181 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0939 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8255 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.077 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5278 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.46 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0122 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7226 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.344 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9332 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7872 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6088 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6026 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7843 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3072 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9046 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8171 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8215 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3611 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.708 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3882 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9029 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6706 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4528 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8764 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0854 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9341 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9803 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0055 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2936 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1485 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.247 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1224 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4893 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.05 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8239 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2494 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7468 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9484 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.233 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.7052 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.598 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.2206 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.7484 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1617 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3417 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5456 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9578 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2504 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1703 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0538 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2124 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1113 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4842 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0096 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5202 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5549 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8588 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.7084 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.9342 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.6043 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.3509 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.7084 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.7531 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.926 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4314 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.9699 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8095 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.4299 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3425 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.3199 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4407 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.472 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7869 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0263 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.061 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1959 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1419 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.1748 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4875 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.8075 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5302 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9281 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3135 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1861 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3771 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3813 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5087 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8677 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8907 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9818 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6498 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.7277 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2165 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4059 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.9181 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.7043 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4327 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1082 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7959 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2549 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2344 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.141 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1427 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4818 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7165 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1489 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1668 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6987 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0471 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9561 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6644 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3387 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1674 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1352 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3691 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0666 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.0702 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0446 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7579 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.1273 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9546 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0902 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9057 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8521 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1437 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1448 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8594 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4398 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2766 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4458 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8378 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5385 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2531 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3499 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8585 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2433 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8872 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0502 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5937 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0533 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8167 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8417 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0283 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0606 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9036 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.585 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2579 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1551 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.998 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9742 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631686 2.627291 2 9 0 -3.562803 -1.020794 1.750589 3 9 0 -6.953375 -0.906722 -1.482012 4 8 0 -0.769935 0.276653 -1.202654 5 7 0 -2.140104 1.986269 0.764606 6 7 0 1.556664 -1.067906 0.257503 7 7 0 -1.856142 2.696931 -0.348556 8 7 0 -3.727597 3.486289 0.631661 9 7 0 8.614640 0.925710 -1.746734 10 6 0 -1.498096 -0.215774 -0.101167 11 6 0 -0.872858 -1.581962 0.305567 12 6 0 -1.383118 0.793855 1.069008 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802212 -2.535810 -0.888255 15 6 0 0.489649 -1.405097 0.914495 16 6 0 -3.934390 -0.804864 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274435 -0.975573 0.157840 20 6 0 -4.752176 -0.367042 -2.134488 21 6 0 -3.262346 2.458919 1.325589 22 6 0 2.412400 -1.232687 2.402216 23 6 0 -5.660138 -0.748950 -1.156821 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836978 3.584899 -0.382931 26 6 0 5.139968 -0.644419 1.221749 27 6 0 3.983769 -0.110220 -0.833638 28 6 0 6.343018 -0.258747 0.652406 29 6 0 5.181408 0.276610 -1.414885 30 6 0 6.368677 0.205273 -0.671806 31 6 0 7.606501 0.602157 -1.264207 32 1 0 -1.530521 -2.008504 1.069790 33 1 0 -0.332803 1.064113 1.200457 34 1 0 -1.767354 0.383380 2.001387 35 1 0 -0.134129 -2.134894 -1.651942 36 1 0 -1.794079 -2.674784 -1.326379 37 1 0 -0.424087 -3.510688 -0.569711 38 1 0 -0.986163 1.226163 -1.277073 39 1 0 -2.686431 0.085480 -2.517367 40 1 0 -5.988631 -1.272232 0.917227 41 1 0 -5.088480 -0.200755 -3.152145 42 1 0 -3.688658 2.036081 2.224213 43 1 0 3.095737 -1.208283 3.239750 44 1 0 -2.901158 4.328368 -1.165349 45 1 0 5.137414 -1.015903 2.241457 46 1 0 3.058490 -0.057208 -1.397231 47 1 0 7.264477 -0.319098 1.222481 48 1 0 5.205229 0.635594 -2.438858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998343 3.469678 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869335 4.597889 6.344511 2.786947 1.350853 8 N 7.094775 4.646822 5.845665 4.734368 2.188120 9 N 9.345097 12.818357 15.677722 9.422714 11.094869 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593679 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952765 4.108484 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255714 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556944 21 C 5.884357 3.518424 5.730083 4.167303 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080036 6.605358 25 C 7.016363 5.127489 6.190909 3.986114 2.087604 26 C 4.702530 8.726944 12.394679 6.453918 7.754285 27 C 4.966934 8.028582 10.985259 4.783676 6.667194 28 C 6.076923 9.995600 13.482199 7.370347 8.775879 29 C 6.285607 9.389607 12.192528 5.955126 7.828004 30 C 6.759391 10.295899 13.392909 7.158679 8.811048 31 C 8.183900 11.682308 14.639471 8.382984 10.051276 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379126 3.357397 2.058598 35 H 4.400991 4.957241 6.931046 2.534101 5.181469 36 H 4.822332 3.915584 5.456061 3.126525 5.120290 37 H 3.893469 4.629784 7.088338 3.855409 5.911146 38 H 5.144770 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781562 3.095908 5.749310 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614041 44 H 7.957867 6.128132 6.627736 4.578197 3.128794 45 H 4.435003 8.714055 12.651613 6.959122 8.009769 46 H 4.893671 7.394511 10.048198 3.847877 5.989550 47 H 6.780416 10.862839 14.484712 8.413559 9.693838 48 H 7.109543 9.857661 12.293329 6.112252 8.126525 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985993 2.255273 0.000000 9 N 7.603058 10.711181 12.827476 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573096 2.419698 3.596811 10.387539 1.549800 13 C 4.631684 3.311441 4.126224 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069568 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152960 4.299281 12.859796 2.570127 17 C 5.441037 3.591338 4.417497 12.085589 2.544990 18 C 1.375851 5.983025 7.794585 6.859176 4.382755 19 C 6.832449 5.042662 4.746096 14.147391 3.860714 20 C 6.783383 4.578700 4.852784 13.434780 3.840093 21 C 6.066478 2.199277 1.324191 12.363361 3.507449 22 C 2.315002 6.420989 7.943750 7.767898 4.753211 23 C 7.360997 5.195938 4.987047 14.384776 4.326810 24 C 2.449058 6.710297 8.679662 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835151 4.039445 26 C 3.734860 7.910502 9.800238 4.832240 6.782162 27 C 2.828178 6.497690 8.634069 4.832376 5.531591 28 C 4.870305 8.772924 10.744441 3.509854 7.877359 29 C 4.212288 7.518120 9.688177 3.509777 6.825252 30 C 5.063602 8.600029 10.695739 2.592074 7.898672 31 C 6.457959 9.734891 11.847966 1.163556 9.214952 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000792 2.717738 4.208930 9.421349 2.165697 34 H 4.024482 3.298884 3.917493 11.051169 2.202775 35 H 2.764638 5.292511 7.051635 9.269155 2.819278 36 H 4.039581 5.460340 6.747684 11.021873 2.763237 37 H 3.251898 6.374498 7.830336 10.137336 3.497068 38 H 3.752818 1.944779 4.033224 9.616978 1.929771 39 H 5.199429 3.494682 4.750359 11.358436 2.709413 40 H 7.576837 5.868043 5.276111 15.006104 4.724208 41 H 7.519015 5.167660 5.455592 13.820984 4.711640 42 H 6.404380 3.227070 2.154261 12.975842 3.908556 43 H 3.358906 7.255877 8.683261 7.738039 5.766290 44 H 7.142580 2.102568 2.149731 12.022050 4.873427 45 H 4.093965 8.330854 10.072219 5.636189 7.082237 46 H 2.452577 5.730498 7.919833 5.653237 4.739978 47 H 5.837039 9.733975 11.647134 3.491236 8.862584 48 H 4.846060 7.647315 9.866607 3.491029 7.150118 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850715 5.829381 20 C 4.741202 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401582 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183093 6.522328 24 C 4.924681 5.529295 6.983053 5.318082 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681513 8.288639 6.583234 4.722128 27 C 5.201023 5.765492 6.972089 5.365826 4.116011 28 C 7.344390 7.808631 9.383131 7.655910 5.970321 29 C 6.562650 7.037775 8.237594 6.632552 5.501522 30 C 7.522586 7.966630 9.363551 7.679976 6.298619 31 C 8.895734 9.289451 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077994 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569140 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867839 8.570205 6.883631 4.849125 46 H 4.547515 5.151168 6.112413 4.616009 3.709424 47 H 8.285637 8.720271 10.375142 8.627890 6.868226 48 H 7.027984 7.465687 8.477385 6.967892 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089832 6.841511 4.148237 4.709330 22 C 6.649000 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232861 9.085848 25 C 4.604019 4.079880 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461376 2.478636 9.351267 8.836000 28 C 10.293574 10.057478 3.777462 11.650049 11.440360 29 C 9.370670 8.620124 3.758613 10.647350 9.980391 30 C 10.414932 9.856683 4.267142 11.732210 11.231222 31 C 11.754552 11.065541 5.695634 13.054882 12.427132 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614118 5.446751 5.718472 34 H 2.908919 4.160679 4.715589 4.188679 5.155362 35 H 4.549897 3.809624 4.075509 5.571541 4.968350 36 H 3.360703 2.987451 5.339866 4.147662 3.837844 37 H 4.551792 4.617569 4.323276 5.521052 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590759 7.111390 3.981789 5.089632 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604828 7.995156 5.959451 5.139297 45 H 9.246095 9.484363 2.740921 10.618365 10.833924 46 H 7.275666 6.488782 2.666218 8.526386 7.851499 47 H 11.234816 11.094564 4.655227 12.601139 12.476838 48 H 9.698067 8.689642 4.628241 10.916137 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861810 2.536286 9.745705 0.000000 25 C 2.089931 7.649977 5.229855 8.001258 0.000000 26 C 8.957699 3.029717 11.059422 1.403645 9.170267 27 C 7.985545 3.768273 9.670438 1.403645 7.770434 28 C 10.005094 4.411366 12.148636 2.425168 10.005892 29 C 9.141644 4.951327 10.893002 2.426062 8.735229 30 C 10.090843 5.212433 12.076348 2.799646 9.810678 31 C 11.326361 6.617249 13.335694 4.228164 10.896772 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633285 3.890035 34 H 2.645670 4.499187 5.139087 5.983980 4.132650 35 H 6.305121 4.871857 5.718633 4.864517 6.452272 36 H 5.961850 5.803149 4.322499 6.375427 6.415712 37 H 6.876342 4.697584 5.948792 5.370089 7.496952 38 H 3.670769 5.579726 5.075586 5.537399 3.128680 39 H 4.553373 7.206799 3.374950 7.310343 4.101758 40 H 4.639060 8.531359 2.164118 9.965966 5.934227 41 H 5.518943 9.390368 2.146771 9.746293 5.202787 42 H 1.080768 6.923831 4.803595 8.249628 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443668 44 H 3.135294 8.478605 5.778511 8.579544 1.081222 45 H 9.136147 2.738346 11.322840 2.164599 9.573177 46 H 7.327866 4.029266 8.749330 2.148207 7.003591 47 H 10.887700 5.076324 13.148822 3.409846 10.947965 48 H 9.444332 5.892908 11.028000 3.411110 8.809218 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513012 8.386375 33 H 5.733302 4.914203 6.827657 6.153592 7.010906 34 H 7.026756 6.430896 8.246831 7.743876 8.565785 35 H 6.188353 4.661117 7.126246 5.841788 6.980225 36 H 7.661354 6.340608 8.715800 7.574693 8.680655 37 H 6.510263 5.573332 7.606734 6.817588 7.743412 38 H 6.875512 5.165538 7.723001 6.241761 7.449982 39 H 8.704382 6.882211 9.575851 7.947005 9.242047 40 H 11.150453 10.191397 12.376060 11.515530 12.546358 41 H 11.133236 9.364261 12.048117 10.426723 11.729594 42 H 9.280875 8.533651 10.410156 9.747658 10.624912 43 H 2.927311 4.311245 4.259203 5.312303 5.292499 44 H 9.751233 8.198373 10.478581 9.044716 10.157428 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325894 3.300391 0.000000 34 H 9.928803 2.577803 1.778433 0.000000 35 H 8.219437 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049207 2.483690 4.906183 4.855788 1.774291 38 H 8.615301 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491886 40 H 13.896028 4.521075 6.125939 4.662149 6.451357 41 H 12.859686 5.809626 6.569741 6.158732 5.526038 42 H 11.908225 4.727464 3.640681 2.544107 6.712398 43 H 6.626486 5.172170 4.591012 5.264654 5.934584 44 H 11.149229 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944192 7.049216 6.648298 46 H 4.597484 5.563521 4.416584 5.918910 3.817653 47 H 2.673820 8.957086 7.722203 9.092532 8.142407 48 H 2.673393 8.041902 6.640635 8.270205 6.066596 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135889 4.673755 2.393826 0.000000 40 H 4.959354 6.179468 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224164 4.235921 43 H 6.849121 5.674700 6.556686 8.261458 9.376777 44 H 7.091945 8.242661 3.647377 4.458268 6.725795 45 H 7.970379 6.712445 7.409798 9.223449 11.207506 46 H 5.513995 4.973897 4.245079 5.854843 9.417186 47 H 9.700690 8.515410 8.758348 10.638173 13.290843 48 H 7.822181 7.237027 6.327073 7.911200 11.840845 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433257 7.588493 0.000000 44 H 5.407836 4.166997 9.274813 0.000000 45 H 11.589837 9.338868 2.280800 10.236513 0.000000 46 H 8.335073 7.938559 4.777861 7.403003 4.298962 47 H 13.105224 11.248177 4.715763 11.429821 2.459318 48 H 10.352232 10.139370 6.332174 8.998439 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01047 -24.77602 -24.76534 -19.19564 -14.47490 Alpha occ. eigenvalues -- -14.41156 -14.38008 -14.37898 -14.37421 -10.31545 Alpha occ. eigenvalues -- -10.31175 -10.30003 -10.28973 -10.28781 -10.27047 Alpha occ. eigenvalues -- -10.26745 -10.26505 -10.26401 -10.26322 -10.25468 Alpha occ. eigenvalues -- -10.24967 -10.24290 -10.24244 -10.24165 -10.23760 Alpha occ. eigenvalues -- -10.23451 -10.23394 -10.23276 -10.23055 -10.22729 Alpha occ. eigenvalues -- -10.20282 -8.02689 -5.97330 -5.96966 -5.96704 Alpha occ. eigenvalues -- -1.26083 -1.25326 -1.12151 -1.05882 -0.99973 Alpha occ. eigenvalues -- -0.93903 -0.93398 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-0.005759 0.000000 -0.010090 -0.010861 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005907 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364026 -0.000000 0.004589 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005578 0.000000 -0.034108 -0.040884 0.002604 0.002836 25 C 0.000000 0.404194 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002405 -0.000000 0.374541 0.004519 -0.027289 0.000443 27 C -0.000180 0.000000 0.004503 0.375873 0.000513 -0.027725 28 C 0.000072 -0.000000 -0.031944 0.000409 0.379983 0.003812 29 C 0.000002 -0.000000 0.000477 -0.034019 0.003734 0.380685 30 C 0.000000 0.000000 0.003380 0.003622 -0.039415 -0.040307 31 C 0.000000 0.000000 -0.000195 -0.000182 -0.005262 -0.005414 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000023 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.460929 -0.000000 0.002095 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495597 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002095 -0.000000 0.529558 -0.000127 -0.004135 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521633 0.000014 -0.004196 47 H -0.000001 0.000000 -0.004135 0.000014 0.514995 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004196 -0.000127 0.516807 Mulliken charges: 1 1 S 0.309894 2 F -0.300701 3 F -0.298731 4 O -0.580851 5 N -0.281606 6 N -0.465513 7 N -0.327916 8 N -0.516766 9 N -0.542221 10 C 0.216656 11 C -0.151094 12 C -0.119962 13 C -0.012525 14 C -0.382537 15 C 0.036592 16 C 0.340876 17 C -0.151244 18 C 0.252784 19 C -0.240874 20 C -0.192082 21 C 0.273139 22 C -0.391247 23 C 0.360450 24 C 0.054322 25 C 0.208015 26 C -0.157488 27 C -0.147636 28 C -0.117878 29 C -0.112138 30 C 0.037121 31 C 0.281099 32 H 0.165825 33 H 0.198745 34 H 0.186718 35 H 0.160567 36 H 0.144820 37 H 0.146393 38 H 0.349552 39 H 0.162616 40 H 0.181067 41 H 0.167261 42 H 0.200898 43 H 0.204588 44 H 0.176327 45 H 0.161471 46 H 0.166405 47 H 0.174010 48 H 0.172797 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309894 2 F -0.300701 3 F -0.298731 4 O -0.231299 5 N -0.281606 6 N -0.465513 7 N -0.327916 8 N -0.516766 9 N -0.542221 10 C 0.216656 11 C 0.014731 12 C 0.265501 13 C -0.012525 14 C 0.069244 15 C 0.036592 16 C 0.340876 17 C 0.011372 18 C 0.252784 19 C -0.059806 20 C -0.024820 21 C 0.474037 22 C -0.186659 23 C 0.360450 24 C 0.054322 25 C 0.384342 26 C 0.003982 27 C 0.018769 28 C 0.056132 29 C 0.060660 30 C 0.037121 31 C 0.281099 Electronic spatial extent (au): = 17233.9746 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3001 Y= -3.2478 Z= 5.6610 Tot= 8.4075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.3082 YY= -189.2350 ZZ= -164.9615 XY= -4.0892 XZ= 26.9103 YZ= -6.0602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1399 YY= 12.9332 ZZ= 37.2067 XY= -4.0892 XZ= 26.9103 YZ= -6.0602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -609.1974 YYY= 14.8246 ZZZ= -34.7445 XYY= 8.7263 XXY= -147.0588 XXZ= 240.0280 XZZ= -33.2029 YZZ= 15.3155 YYZ= -33.7022 XYZ= 23.3799 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25506.5888 YYYY= -2720.7473 ZZZZ= -1968.0576 XXXY= -547.5525 XXXZ= 1773.1904 YYYX= 417.9929 YYYZ= 79.5177 ZZZX= 82.8050 ZZZY= 158.7914 XXYY= -3827.3816 XXZZ= -3411.8508 YYZZ= -781.8666 XXYZ= 91.4574 YYXZ= 61.0837 ZZXY= -22.5400 N-N= 3.111027932148D+03 E-N=-1.042218097890D+04 KE= 1.781274673586D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\07-Jun-2023\0\\# apfd/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=water)\\gaussian input\\0,1\S,0.7623492665, -1.6316861447,2.627290988\F,-3.5628033706,-1.0207944717,1.7505889649\F ,-6.9533747572,-0.9067215541,-1.4820120251\O,-0.7699354147,0.276653282 7,-1.2026544202\N,-2.1401039159,1.9862691136,0.7646061643\N,1.55666389 57,-1.0679055262,0.2575028394\N,-1.8561422841,2.6969311546,-0.34855589 58\N,-3.7275970782,3.4862890844,0.6316614721\N,8.6146397419,0.92570994 74,-1.7467342454\C,-1.4980955921,-0.2157744453,-0.101166552\C,-0.87285 82456,-1.5819617167,0.3055666772\C,-1.3831183873,0.793855318,1.0690082 441\C,-2.9718030929,-0.4186844985,-0.4663724515\C,-0.8022115098,-2.535 8104468,-0.888254961\C,0.4896494716,-1.4050968765,0.9144954227\C,-3.93 43895859,-0.8048642365,0.467163104\C,-3.4177248432,-0.2069924953,-1.77 20708575\C,2.6563565025,-0.963623121,1.0777266511\C,-5.2744345488,-0.9 755727818,0.1578400108\C,-4.7521756176,-0.367042344,-2.134488313\C,-3. 2623462186,2.4589192398,1.3255893564\C,2.4124004575,-1.2326866183,2.40 22162666\C,-5.6601381302,-0.7489499282,-1.1568210944\C,3.943575783,-0. 5720256675,0.491254004\C,-2.8369781078,3.5848991636,-0.3829307009\C,5. 1399677231,-0.644419011,1.2217494938\C,3.9837693606,-0.1102199863,-0.8 336376549\C,6.3430182483,-0.2587470125,0.6524061067\C,5.1814079859,0.2 766096086,-1.4148850457\C,6.3686767443,0.2052732749,-0.6718058483\C,7. 6065006376,0.6021569136,-1.2642073774\H,-1.5305211771,-2.008503728,1.0 697897083\H,-0.332802896,1.0641131685,1.200456994\H,-1.7673538969,0.38 33798246,2.0013872385\H,-0.1341292438,-2.1348940152,-1.6519415812\H,-1 .7940789695,-2.6747838117,-1.3263790894\H,-0.42408681,-3.5106876018,-0 .5697107243\H,-0.9861629687,1.2261632591,-1.2770726585\H,-2.6864314808 ,0.0854799577,-2.517367031\H,-5.9886314089,-1.2722318003,0.9172269063\ H,-5.0884800986,-0.200755258,-3.1521448282\H,-3.6886579286,2.036081137 5,2.2242132892\H,3.0957368483,-1.2082831973,3.2397504143\H,-2.90115836 4,4.3283675242,-1.1653485983\H,5.1374142857,-1.015902502,2.2414571346\ H,3.0584895373,-0.0572081311,-1.3972312763\H,7.2644766994,-0.319097501 2,1.2224814413\H,5.2052287538,0.6355944566,-2.4388576623\\Version=ES64 L-G16RevA.03\HF=-1794.2629854\RMSD=2.932e-09\RMSF=1.495e-06\Dipole=-2. 0852326,-1.2777709,2.2271928\Quadrupole=-37.2778038,9.6155308,27.66227 3,-3.0402398,20.007132,-4.5056096\PG=C01 [X(C22H17F2N5O1S1)]\\@ ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 11 hours 17 minutes 17.2 seconds. Elapsed time: 0 days 2 hours 49 minutes 32.8 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 15:40:45 2023. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-44,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-95181.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7623492665,-1.6316861447,2.627290988 F,0,-3.5628033706,-1.0207944717,1.7505889649 F,0,-6.9533747572,-0.9067215541,-1.4820120251 O,0,-0.7699354147,0.2766532827,-1.2026544202 N,0,-2.1401039159,1.9862691136,0.7646061643 N,0,1.5566638957,-1.0679055262,0.2575028394 N,0,-1.8561422841,2.6969311546,-0.3485558958 N,0,-3.7275970782,3.4862890844,0.6316614721 N,0,8.6146397419,0.9257099474,-1.7467342454 C,0,-1.4980955921,-0.2157744453,-0.101166552 C,0,-0.8728582456,-1.5819617167,0.3055666772 C,0,-1.3831183873,0.793855318,1.0690082441 C,0,-2.9718030929,-0.4186844985,-0.4663724515 C,0,-0.8022115098,-2.5358104468,-0.888254961 C,0,0.4896494716,-1.4050968765,0.9144954227 C,0,-3.9343895859,-0.8048642365,0.467163104 C,0,-3.4177248432,-0.2069924953,-1.7720708575 C,0,2.6563565025,-0.963623121,1.0777266511 C,0,-5.2744345488,-0.9755727818,0.1578400108 C,0,-4.7521756176,-0.367042344,-2.134488313 C,0,-3.2623462186,2.4589192398,1.3255893564 C,0,2.4124004575,-1.2326866183,2.4022162666 C,0,-5.6601381302,-0.7489499282,-1.1568210944 C,0,3.943575783,-0.5720256675,0.491254004 C,0,-2.8369781078,3.5848991636,-0.3829307009 C,0,5.1399677231,-0.644419011,1.2217494938 C,0,3.9837693606,-0.1102199863,-0.8336376549 C,0,6.3430182483,-0.2587470125,0.6524061067 C,0,5.1814079859,0.2766096086,-1.4148850457 C,0,6.3686767443,0.2052732749,-0.6718058483 C,0,7.6065006376,0.6021569136,-1.2642073774 H,0,-1.5305211771,-2.008503728,1.0697897083 H,0,-0.332802896,1.0641131685,1.200456994 H,0,-1.7673538969,0.3833798246,2.0013872385 H,0,-0.1341292438,-2.1348940152,-1.6519415812 H,0,-1.7940789695,-2.6747838117,-1.3263790894 H,0,-0.42408681,-3.5106876018,-0.5697107243 H,0,-0.9861629687,1.2261632591,-1.2770726585 H,0,-2.6864314808,0.0854799577,-2.517367031 H,0,-5.9886314089,-1.2722318003,0.9172269063 H,0,-5.0884800986,-0.200755258,-3.1521448282 H,0,-3.6886579286,2.0360811375,2.2242132892 H,0,3.0957368483,-1.2082831973,3.2397504143 H,0,-2.901158364,4.3283675242,-1.1653485983 H,0,5.1374142857,-1.015902502,2.2414571346 H,0,3.0584895373,-0.0572081311,-1.3972312763 H,0,7.2644766994,-0.3190975012,1.2224814413 H,0,5.2052287538,0.6355944566,-2.4388576623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7491 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7125 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3535 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4092 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9767 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3509 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4448 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.3407 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2976 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3759 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.3235 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3242 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3536 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1636 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5565 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5498 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5318 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5297 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5028 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.0948 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0925 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.0888 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3954 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.3959 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.091 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0931 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3858 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.392 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0843 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3734 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4677 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3887 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.0839 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3878 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0846 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0808 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0812 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4036 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4036 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3857 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0853 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3863 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0847 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4034 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0852 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4024 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0853 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4285 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.5037 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 106.5513 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 119.8449 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.59 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 129.8919 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.0299 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.6255 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.5996 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.6609 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 108.9163 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.919 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 110.1629 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4198 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 109.7362 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.2178 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 111.5159 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.444 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 110.3485 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 109.2438 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.9175 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 109.8586 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.9594 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.8582 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.8648 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 112.012 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2392 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.7396 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.6816 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.5757 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.2078 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.4959 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 110.1612 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.7705 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6566 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.4983 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.6565 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 121.5257 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 124.8153 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2844 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 117.2241 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.4901 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.1635 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 117.929 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.9064 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.7151 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 118.881 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.3992 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.3724 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9639 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.6636 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.3857 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5943 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.02 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.3857 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.694 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.9181 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.0939 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.8255 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.077 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5278 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.46 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0122 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7226 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.344 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.9332 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7872 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6088 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.6026 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.7843 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3072 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.9046 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.8171 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8215 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.3611 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.708 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.3882 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9029 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.6706 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.4528 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8764 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 120.0854 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 119.9341 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 119.9803 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 180.0055 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9831 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.2936 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) -179.1485 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.247 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.1224 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -163.4893 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -44.05 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 76.8239 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 172.2494 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) 0.7468 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -57.9484 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 61.233 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) 179.7052 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 111.598 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -129.2206 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -10.7484 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -1.1617 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) 179.3417 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -171.5456 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 8.9578 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.2504 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) 179.1703 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.0538 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.2124 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) -0.1113 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) 179.4842 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 1.0096 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) -179.5202 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.5549 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8588 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.7084 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 69.9342 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -172.6043 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -172.3509 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -48.7084 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 68.7531 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.926 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -169.4314 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.9699 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 70.8095 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -48.4299 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -169.3425 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -171.3199 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 69.4407 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -51.472 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -50.7869 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -170.0263 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 69.061 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -175.1959 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 4.1419 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 66.1748 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -114.4875 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -54.8075 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 124.5302 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 63.9281 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -56.3135 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -176.1861 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -60.3771 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 179.3813 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 59.5087 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8677 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.8907 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9818 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 107.6498 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -71.7277 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -128.2165 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 52.4059 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -8.9181 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 171.7043 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.4327 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.1082 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) -179.7959 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2549 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.2344 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 1.141 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.1427 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.4818 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) 179.7165 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) -0.1489 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1668 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.6987 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) 0.0471 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9561 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.6644 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.3387 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) 0.1674 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.1352 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.3691 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0666 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -170.0702 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 10.0446 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 10.7579 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -169.1273 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9546 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0412 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) -0.0902 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) 179.9057 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.8521 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1437 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1448 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8594 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.4398 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 1.2766 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.4458 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -178.8378 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.5385 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.2531 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.3499 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) 179.8585 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.2433 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.8872 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.0502 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.5937 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0533 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.8167 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.8417 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0283 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0606 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9036 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.585 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.2579 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.1551 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) 179.998 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) -179.9742 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.1313 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762349 -1.631686 2.627291 2 9 0 -3.562803 -1.020794 1.750589 3 9 0 -6.953375 -0.906722 -1.482012 4 8 0 -0.769935 0.276653 -1.202654 5 7 0 -2.140104 1.986269 0.764606 6 7 0 1.556664 -1.067906 0.257503 7 7 0 -1.856142 2.696931 -0.348556 8 7 0 -3.727597 3.486289 0.631661 9 7 0 8.614640 0.925710 -1.746734 10 6 0 -1.498096 -0.215774 -0.101167 11 6 0 -0.872858 -1.581962 0.305567 12 6 0 -1.383118 0.793855 1.069008 13 6 0 -2.971803 -0.418684 -0.466372 14 6 0 -0.802212 -2.535810 -0.888255 15 6 0 0.489649 -1.405097 0.914495 16 6 0 -3.934390 -0.804864 0.467163 17 6 0 -3.417725 -0.206992 -1.772071 18 6 0 2.656357 -0.963623 1.077727 19 6 0 -5.274435 -0.975573 0.157840 20 6 0 -4.752176 -0.367042 -2.134488 21 6 0 -3.262346 2.458919 1.325589 22 6 0 2.412400 -1.232687 2.402216 23 6 0 -5.660138 -0.748950 -1.156821 24 6 0 3.943576 -0.572026 0.491254 25 6 0 -2.836978 3.584899 -0.382931 26 6 0 5.139968 -0.644419 1.221749 27 6 0 3.983769 -0.110220 -0.833638 28 6 0 6.343018 -0.258747 0.652406 29 6 0 5.181408 0.276610 -1.414885 30 6 0 6.368677 0.205273 -0.671806 31 6 0 7.606501 0.602157 -1.264207 32 1 0 -1.530521 -2.008504 1.069790 33 1 0 -0.332803 1.064113 1.200457 34 1 0 -1.767354 0.383380 2.001387 35 1 0 -0.134129 -2.134894 -1.651942 36 1 0 -1.794079 -2.674784 -1.326379 37 1 0 -0.424087 -3.510688 -0.569711 38 1 0 -0.986163 1.226163 -1.277073 39 1 0 -2.686431 0.085480 -2.517367 40 1 0 -5.988631 -1.272232 0.917227 41 1 0 -5.088480 -0.200755 -3.152145 42 1 0 -3.688658 2.036081 2.224213 43 1 0 3.095737 -1.208283 3.239750 44 1 0 -2.901158 4.328368 -1.165349 45 1 0 5.137414 -1.015903 2.241457 46 1 0 3.058490 -0.057208 -1.397231 47 1 0 7.264477 -0.319098 1.222481 48 1 0 5.205229 0.635594 -2.438858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.455193 0.000000 3 F 8.771792 4.686011 0.000000 4 O 4.545122 4.266747 6.301852 0.000000 5 N 4.998343 3.469678 6.048493 2.944531 0.000000 6 N 2.562163 5.332961 8.687500 3.058261 4.821953 7 N 5.869335 4.597889 6.344511 2.786947 1.350853 8 N 7.094775 4.646822 5.845665 4.734368 2.188120 9 N 9.345097 12.818357 15.677722 9.422714 11.094869 10 C 3.815612 2.887919 5.669587 1.409247 2.451680 11 C 2.840208 3.104642 6.373701 2.395782 3.814302 12 C 3.593679 2.916939 6.358256 2.409137 1.444832 13 C 4.998602 2.372074 4.137948 2.423598 2.826806 14 C 3.952765 4.108484 6.390875 2.830166 4.997110 15 C 1.749107 4.155612 7.835192 2.982811 4.294116 16 C 5.235374 1.353471 3.594987 3.737879 3.331420 17 C 6.233551 3.618350 3.615878 2.751170 3.588515 18 C 2.536675 6.255714 9.944970 4.298593 5.639676 19 C 6.555260 2.338499 2.347913 4.869243 4.354848 20 C 7.394853 4.115316 2.358444 4.140156 4.556944 21 C 5.884357 3.518424 5.730083 4.167303 1.340719 22 C 1.712463 6.014364 10.144517 5.039887 5.811088 23 C 7.506469 3.595239 1.342796 4.996804 4.854271 24 C 3.975643 7.624503 11.079230 5.080036 6.605358 25 C 7.016363 5.127489 6.190909 3.986114 2.087604 26 C 4.702530 8.726944 12.394679 6.453918 7.754285 27 C 4.966934 8.028582 10.985259 4.783676 6.667194 28 C 6.076923 9.995600 13.482199 7.370347 8.775879 29 C 6.285607 9.389607 12.192528 5.955126 7.828004 30 C 6.759391 10.295899 13.392909 7.158679 8.811048 31 C 8.183900 11.682308 14.639471 8.382984 10.051276 32 H 2.797330 2.359921 6.093682 3.311259 4.052522 33 H 3.240763 3.883605 7.410250 2.566344 2.075253 34 H 3.294183 2.293086 6.379126 3.357397 2.058598 35 H 4.400991 4.957241 6.931046 2.534101 5.181469 36 H 4.822332 3.915584 5.456061 3.126525 5.120290 37 H 3.893469 4.629784 7.088338 3.855409 5.911146 38 H 5.144770 4.566687 6.340253 0.976658 2.465318 39 H 6.427305 4.495255 4.501470 2.331946 3.831817 40 H 6.973469 2.577277 2.611642 5.841894 5.045026 41 H 8.347553 5.199707 2.601070 4.762170 5.368141 42 H 5.781562 3.095908 5.749310 4.833006 2.128604 43 H 2.449301 6.825607 11.107233 6.073172 6.614041 44 H 7.957867 6.128132 6.627736 4.578197 3.128794 45 H 4.435003 8.714055 12.651613 6.959122 8.009769 46 H 4.893671 7.394511 10.048198 3.847877 5.989550 47 H 6.780416 10.862839 14.484712 8.413559 9.693838 48 H 7.109543 9.857661 12.293329 6.112252 8.126525 6 7 8 9 10 6 N 0.000000 7 N 5.117475 0.000000 8 N 6.985993 2.255273 0.000000 9 N 7.603058 10.711181 12.827476 0.000000 10 C 3.191603 2.945039 4.383262 10.309137 0.000000 11 C 2.483776 4.438879 5.826065 10.025616 1.556541 12 C 3.573096 2.419698 3.596811 10.387539 1.549800 13 C 4.631684 3.311441 4.126224 11.734240 1.531784 14 C 3.005295 5.365038 6.865399 10.069568 2.546827 15 C 1.297635 4.891285 6.464582 8.861731 2.529266 16 C 5.501347 4.152960 4.299281 12.859796 2.570127 17 C 5.441037 3.591338 4.417497 12.085589 2.544990 18 C 1.375851 5.983025 7.794585 6.859176 4.382755 19 C 6.832449 5.042662 4.746096 14.147391 3.860714 20 C 6.783383 4.578700 4.852784 13.434780 3.840093 21 C 6.066478 2.199277 1.324191 12.363361 3.507449 22 C 2.315002 6.420989 7.943750 7.767898 4.753211 23 C 7.360997 5.195938 4.987047 14.384776 4.326810 24 C 2.449058 6.710297 8.679662 5.391720 5.485405 25 C 6.431395 1.323521 1.353633 11.835151 4.039445 26 C 3.734860 7.910502 9.800238 4.832240 6.782162 27 C 2.828178 6.497690 8.634069 4.832376 5.531591 28 C 4.870305 8.772924 10.744441 3.509854 7.877359 29 C 4.212288 7.518120 9.688177 3.509777 6.825252 30 C 5.063602 8.600029 10.695739 2.592074 7.898672 31 C 6.457959 9.734891 11.847966 1.163556 9.214952 32 H 3.327949 4.925327 5.933957 10.930083 2.141511 33 H 3.000792 2.717738 4.208930 9.421349 2.165697 34 H 4.024482 3.298884 3.917493 11.051169 2.202775 35 H 2.764638 5.292511 7.051635 9.269155 2.819278 36 H 4.039581 5.460340 6.747684 11.021873 2.763237 37 H 3.251898 6.374498 7.830336 10.137336 3.497068 38 H 3.752818 1.944779 4.033224 9.616978 1.929771 39 H 5.199429 3.494682 4.750359 11.358436 2.709413 40 H 7.576837 5.868043 5.276111 15.006104 4.724208 41 H 7.519015 5.167660 5.455592 13.820984 4.711640 42 H 6.404380 3.227070 2.154261 12.975842 3.908556 43 H 3.358906 7.255877 8.683261 7.738039 5.766290 44 H 7.142580 2.102568 2.149731 12.022050 4.873427 45 H 4.093965 8.330854 10.072219 5.636189 7.082237 46 H 2.452577 5.730498 7.919833 5.653237 4.739978 47 H 5.837039 9.733975 11.647134 3.491236 8.862584 48 H 4.846060 7.647315 9.866607 3.491029 7.150118 11 12 13 14 15 11 C 0.000000 12 C 2.547099 0.000000 13 C 2.520848 2.520231 0.000000 14 C 1.529715 3.905766 3.060610 0.000000 15 C 1.502832 2.892494 3.855056 2.489443 0.000000 16 C 3.162747 3.070359 1.395420 3.826731 4.486926 17 C 3.561385 3.634976 1.395890 3.611846 4.890876 18 C 3.665233 4.405243 5.861517 4.277680 2.217242 19 C 4.445605 4.370749 2.449873 4.850715 5.829381 20 C 4.741202 4.791724 2.440288 4.675347 6.152283 21 C 4.804042 2.523840 3.402374 5.991719 5.401582 22 C 3.912909 4.504473 6.154758 4.781115 2.437214 23 C 5.074499 5.062357 2.795164 5.183093 6.522328 24 C 4.924681 5.529295 6.983053 5.318082 3.578093 25 C 5.570300 3.465799 4.006722 6.469831 6.135945 26 C 6.154060 6.681513 8.288639 6.583234 4.722128 27 C 5.201023 5.765492 6.972089 5.365826 4.116011 28 C 7.344390 7.808631 9.383131 7.655910 5.970321 29 C 6.562650 7.037775 8.237594 6.632552 5.501522 30 C 7.522586 7.966630 9.363551 7.679976 6.298619 31 C 8.895734 9.289451 10.657353 8.983018 7.708786 32 H 1.094758 2.806233 2.639055 2.154629 2.114073 33 H 2.845031 1.092465 3.455623 4.188378 2.618244 34 H 2.745632 1.088787 2.860742 4.219384 3.077994 35 H 2.164092 4.188211 3.521838 1.091002 2.740128 36 H 2.169367 4.235354 2.686379 1.093191 3.442243 37 H 2.165061 4.704703 4.007745 1.093085 2.733367 38 H 3.225392 2.418379 2.702874 3.786484 3.728877 39 H 3.746781 3.881045 2.131243 3.616000 4.907850 40 H 5.161511 5.050000 3.426973 5.635188 6.479644 41 H 5.624497 5.704129 3.426542 5.380500 7.007391 42 H 4.969926 2.862366 3.712008 6.238688 5.569140 43 H 4.949628 5.364776 7.153590 5.830674 3.498176 44 H 6.419469 4.448547 4.798756 7.183265 6.978248 45 H 6.339674 6.867839 8.570205 6.883631 4.849125 46 H 4.547515 5.151168 6.112413 4.616009 3.709424 47 H 8.285637 8.720271 10.375142 8.627890 6.868226 48 H 7.027984 7.465687 8.477385 6.967892 6.135641 16 17 18 19 20 16 C 0.000000 17 C 2.374566 0.000000 18 C 6.620871 6.751911 0.000000 19 C 1.385836 2.786152 7.983970 0.000000 20 C 2.762074 1.392021 8.096949 2.428545 0.000000 21 C 3.441049 4.089832 6.841511 4.148237 4.709330 22 C 6.649000 7.243416 1.373384 8.011914 8.524211 23 C 2.370371 2.387607 8.614138 1.388690 1.387834 24 C 7.881442 7.710035 1.467730 9.232861 9.085848 25 C 4.604019 4.079880 7.280062 5.199186 4.727978 26 C 9.107091 9.076806 2.508178 10.473841 10.449678 27 C 8.054307 7.461376 2.478636 9.351267 8.836000 28 C 10.293574 10.057478 3.777462 11.650049 11.440360 29 C 9.370670 8.620124 3.758613 10.647350 9.980391 30 C 10.414932 9.856683 4.267142 11.732210 11.231222 31 C 11.754552 11.065541 5.695634 13.054882 12.427132 32 H 2.755084 3.857869 4.315296 3.989422 4.831237 33 H 4.123375 4.468599 3.614118 5.446751 5.718472 34 H 2.908919 4.160679 4.715589 4.188679 5.155362 35 H 4.549897 3.809624 4.075509 5.571541 4.968350 36 H 3.360703 2.987451 5.339866 4.147662 3.837844 37 H 4.551792 4.617569 4.323276 5.521052 5.573454 38 H 3.982395 2.865563 4.858826 5.029502 4.178076 39 H 3.355225 1.084342 6.524623 3.870443 2.149109 40 H 2.154275 3.869964 8.651983 1.083860 3.414844 41 H 3.846591 2.167041 8.857555 3.404544 1.084609 42 H 3.349415 4.590759 7.111390 3.981789 5.089632 43 H 7.567871 8.279258 2.219743 8.922561 9.548814 44 H 5.484773 4.604828 7.995156 5.959451 5.139297 45 H 9.246095 9.484363 2.740921 10.618365 10.833924 46 H 7.275666 6.488782 2.666218 8.526386 7.851499 47 H 11.234816 11.094564 4.655227 12.601139 12.476838 48 H 9.698067 8.689642 4.628241 10.916137 10.012383 21 22 23 24 25 21 C 0.000000 22 C 6.854913 0.000000 23 C 4.711920 8.835532 0.000000 24 C 7.861810 2.536286 9.745705 0.000000 25 C 2.089931 7.649977 5.229855 8.001258 0.000000 26 C 8.957699 3.029717 11.059422 1.403645 9.170267 27 C 7.985545 3.768273 9.670438 1.403645 7.770434 28 C 10.005094 4.411366 12.148636 2.425168 10.005892 29 C 9.141644 4.951327 10.893002 2.426062 8.735229 30 C 10.090843 5.212433 12.076348 2.799646 9.810678 31 C 11.326361 6.617249 13.335694 4.228164 10.896772 32 H 4.798179 4.233661 4.857778 5.688929 5.924811 33 H 3.247055 3.775666 6.101185 4.633285 3.890035 34 H 2.645670 4.499187 5.139087 5.983980 4.132650 35 H 6.305121 4.871857 5.718633 4.864517 6.452272 36 H 5.961850 5.803149 4.322499 6.375427 6.415712 37 H 6.876342 4.697584 5.948792 5.370089 7.496952 38 H 3.670769 5.579726 5.075586 5.537399 3.128680 39 H 4.553373 7.206799 3.374950 7.310343 4.101758 40 H 4.639060 8.531359 2.164118 9.965966 5.934227 41 H 5.518943 9.390368 2.146771 9.746293 5.202787 42 H 1.080768 6.923831 4.803595 8.249628 3.149825 43 H 7.585355 1.081207 9.808475 2.945825 8.443668 44 H 3.135294 8.478605 5.778511 8.579544 1.081222 45 H 9.136147 2.738346 11.322840 2.164599 9.573177 46 H 7.327866 4.029266 8.749330 2.148207 7.003591 47 H 10.887700 5.076324 13.148822 3.409846 10.947965 48 H 9.444332 5.892908 11.028000 3.411110 8.809218 26 27 28 29 30 26 C 0.000000 27 C 2.418011 0.000000 28 C 1.385722 2.792211 0.000000 29 C 2.793180 1.386299 2.430975 0.000000 30 C 2.411899 2.411122 1.403392 1.402449 0.000000 31 C 3.717219 3.717130 2.451724 2.451481 1.428518 32 H 6.810231 6.134649 8.076415 7.513012 8.386375 33 H 5.733302 4.914203 6.827657 6.153592 7.010906 34 H 7.026756 6.430896 8.246831 7.743876 8.565785 35 H 6.188353 4.661117 7.126246 5.841788 6.980225 36 H 7.661354 6.340608 8.715800 7.574693 8.680655 37 H 6.510263 5.573332 7.606734 6.817588 7.743412 38 H 6.875512 5.165538 7.723001 6.241761 7.449982 39 H 8.704382 6.882211 9.575851 7.947005 9.242047 40 H 11.150453 10.191397 12.376060 11.515530 12.546358 41 H 11.133236 9.364261 12.048117 10.426723 11.729594 42 H 9.280875 8.533651 10.410156 9.747658 10.624912 43 H 2.927311 4.311245 4.259203 5.312303 5.292499 44 H 9.751233 8.198373 10.478581 9.044716 10.157428 45 H 1.085270 3.406958 2.133506 3.878319 3.390336 46 H 3.396532 1.084708 3.876823 2.149076 3.398894 47 H 2.149273 3.877408 1.085225 3.413172 2.160034 48 H 3.878497 2.150566 3.413257 1.085337 2.158995 31 32 33 34 35 31 C 0.000000 32 H 9.785104 0.000000 33 H 8.325894 3.300391 0.000000 34 H 9.928803 2.577803 1.778433 0.000000 35 H 8.219437 3.061651 4.290606 4.728207 0.000000 36 H 9.955556 2.501003 4.743372 4.519636 1.775642 37 H 9.049207 2.483690 4.906183 4.855788 1.774291 38 H 8.615301 4.033257 2.567351 3.474024 3.487577 39 H 10.381802 4.311449 4.507716 4.620886 3.491886 40 H 13.896028 4.521075 6.125939 4.662149 6.451357 41 H 12.859686 5.809626 6.569741 6.158732 5.526038 42 H 11.908225 4.727464 3.640681 2.544107 6.712398 43 H 6.626486 5.172170 4.591012 5.264654 5.934584 44 H 11.149229 6.857873 4.780046 5.184270 7.047480 45 H 4.583033 6.842472 5.944192 7.049216 6.648298 46 H 4.597484 5.563521 4.416584 5.918910 3.817653 47 H 2.673820 8.957086 7.722203 9.092532 8.142407 48 H 2.673393 8.041902 6.640635 8.270205 6.066596 36 37 38 39 40 36 H 0.000000 37 H 1.774306 0.000000 38 H 3.984037 4.822245 0.000000 39 H 3.135889 4.673755 2.393826 0.000000 40 H 4.959354 6.179468 6.006798 4.954225 0.000000 41 H 4.506364 6.275443 4.730856 2.500942 4.303269 42 H 6.195836 7.016415 4.496493 5.224164 4.235921 43 H 6.849121 5.674700 6.556686 8.261458 9.376777 44 H 7.091945 8.242661 3.647377 4.458268 6.725795 45 H 7.970379 6.712445 7.409798 9.223449 11.207506 46 H 5.513995 4.973897 4.245079 5.854843 9.417186 47 H 9.700690 8.515410 8.758348 10.638173 13.290843 48 H 7.822181 7.237027 6.327073 7.911200 11.840845 41 42 43 44 45 41 H 0.000000 42 H 5.989004 0.000000 43 H 10.433257 7.588493 0.000000 44 H 5.407836 4.166997 9.274813 0.000000 45 H 11.589837 9.338868 2.280800 10.236513 0.000000 46 H 8.335073 7.938559 4.777861 7.403003 4.298962 47 H 13.105224 11.248177 4.715763 11.429821 2.459318 48 H 10.352232 10.139370 6.332174 8.998439 4.963606 46 47 48 46 H 0.000000 47 H 4.962037 0.000000 48 H 2.484643 4.307823 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865689 0.0627919 0.0601806 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.0821865090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.0279321482 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-95181.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1336 232. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1354 252. Error on total polarization charges = 0.01058 SCF Done: E(RAPFD) = -1794.26298544 A.U. after 1 cycles NFock= 1 Conv=0.34D-08 -V/T= 2.0073 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13883619D+02 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.39D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 7.67D+01 1.82D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 8.80D-01 1.61D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 4.20D-03 7.67D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 9.68D-06 2.53D-04. 130 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.58D-08 1.32D-05. 44 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 2.03D-11 4.17D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.18D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 897 with 147 vectors. Isotropic polarizability for W= 0.000000 371.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01047 -24.77603 -24.76534 -19.19564 -14.47490 Alpha occ. eigenvalues -- -14.41156 -14.38008 -14.37898 -14.37421 -10.31545 Alpha occ. eigenvalues -- -10.31175 -10.30003 -10.28973 -10.28781 -10.27047 Alpha occ. eigenvalues -- -10.26745 -10.26505 -10.26401 -10.26322 -10.25468 Alpha occ. eigenvalues -- -10.24967 -10.24290 -10.24244 -10.24165 -10.23760 Alpha occ. eigenvalues -- -10.23451 -10.23394 -10.23276 -10.23055 -10.22729 Alpha occ. eigenvalues -- -10.20282 -8.02689 -5.97330 -5.96966 -5.96704 Alpha occ. eigenvalues -- -1.26083 -1.25326 -1.12151 -1.05882 -0.99973 Alpha occ. eigenvalues -- -0.93903 -0.93398 -0.89941 -0.89840 -0.87636 Alpha occ. eigenvalues -- -0.84573 -0.82784 -0.81774 -0.79030 -0.78393 Alpha occ. eigenvalues -- -0.78248 -0.76332 -0.74628 -0.68995 -0.67417 Alpha occ. eigenvalues -- -0.65652 -0.65511 -0.65305 -0.64178 -0.62244 Alpha occ. eigenvalues -- -0.61517 -0.60342 -0.58131 -0.57421 -0.56143 Alpha occ. eigenvalues -- -0.55616 -0.55180 -0.53387 -0.53124 -0.51244 Alpha occ. eigenvalues -- -0.50873 -0.49793 -0.49126 -0.48773 -0.48032 Alpha occ. eigenvalues -- -0.47776 -0.46917 -0.46214 -0.45902 -0.45313 Alpha occ. eigenvalues -- -0.44895 -0.44673 -0.44459 -0.44243 -0.43601 Alpha occ. eigenvalues -- -0.42571 -0.41620 -0.41346 -0.40308 -0.40144 Alpha occ. eigenvalues -- -0.38828 -0.38615 -0.38185 -0.37809 -0.37424 Alpha occ. eigenvalues -- -0.37212 -0.37070 -0.36860 -0.36455 -0.35740 Alpha occ. eigenvalues -- -0.34722 -0.33809 -0.31569 -0.30874 -0.30455 Alpha occ. eigenvalues -- -0.30114 -0.29357 -0.28714 -0.28270 -0.28131 Alpha occ. eigenvalues -- -0.27291 -0.25913 -0.23842 Alpha virt. eigenvalues -- -0.06606 -0.03105 -0.01710 -0.01547 -0.00668 Alpha virt. eigenvalues -- -0.00318 0.01509 0.03086 0.03638 0.04250 Alpha virt. eigenvalues -- 0.08281 0.08979 0.10228 0.10666 0.10923 Alpha virt. eigenvalues -- 0.12581 0.13002 0.13319 0.13955 0.14607 Alpha virt. eigenvalues -- 0.14993 0.15394 0.15668 0.15868 0.16839 Alpha virt. eigenvalues -- 0.17380 0.17642 0.17647 0.18119 0.18516 Alpha virt. eigenvalues -- 0.18982 0.20033 0.20384 0.20889 0.21336 Alpha virt. eigenvalues -- 0.21843 0.22266 0.22667 0.23669 0.24518 Alpha virt. eigenvalues -- 0.25224 0.25428 0.26162 0.27023 0.27508 Alpha virt. eigenvalues -- 0.29066 0.30211 0.30416 0.30725 0.32400 Alpha virt. eigenvalues -- 0.33079 0.33655 0.34378 0.35495 0.36847 Alpha virt. eigenvalues -- 0.37920 0.38327 0.39109 0.40050 0.40489 Alpha virt. eigenvalues -- 0.43605 0.43775 0.44263 0.45421 0.48392 Alpha virt. eigenvalues -- 0.48863 0.50058 0.50402 0.51053 0.51949 Alpha virt. eigenvalues -- 0.51960 0.52192 0.52556 0.53444 0.54157 Alpha virt. eigenvalues -- 0.54270 0.54588 0.54929 0.55442 0.56309 Alpha virt. eigenvalues -- 0.56705 0.57571 0.57871 0.58456 0.58624 Alpha virt. eigenvalues -- 0.58680 0.59241 0.59573 0.59946 0.60357 Alpha virt. eigenvalues -- 0.61276 0.61431 0.62185 0.62279 0.63397 Alpha virt. eigenvalues -- 0.63812 0.64703 0.65272 0.65663 0.65794 Alpha virt. eigenvalues -- 0.65964 0.66405 0.66627 0.67274 0.68000 Alpha virt. eigenvalues -- 0.68950 0.70199 0.71219 0.72176 0.72814 Alpha virt. eigenvalues -- 0.72944 0.74131 0.74843 0.75023 0.76393 Alpha virt. eigenvalues -- 0.76981 0.77505 0.78462 0.78763 0.79119 Alpha virt. eigenvalues -- 0.79313 0.79896 0.80264 0.80994 0.81341 Alpha virt. eigenvalues -- 0.82109 0.82617 0.82940 0.83210 0.83930 Alpha virt. eigenvalues -- 0.84213 0.84489 0.84827 0.85970 0.86452 Alpha virt. eigenvalues -- 0.87096 0.87218 0.88255 0.88454 0.88760 Alpha virt. eigenvalues -- 0.89020 0.89831 0.90536 0.90651 0.91567 Alpha virt. eigenvalues -- 0.92231 0.93439 0.93854 0.95111 0.95760 Alpha virt. eigenvalues -- 0.95911 0.96932 0.98169 0.98410 0.99008 Alpha virt. eigenvalues -- 0.99979 1.00175 1.00828 1.02078 1.02804 Alpha virt. eigenvalues -- 1.04227 1.04817 1.05498 1.07400 1.09208 Alpha virt. eigenvalues -- 1.09791 1.11781 1.12710 1.13331 1.14077 Alpha virt. eigenvalues -- 1.15310 1.16125 1.16793 1.17174 1.17954 Alpha virt. eigenvalues -- 1.19186 1.19694 1.21240 1.21912 1.22281 Alpha virt. eigenvalues -- 1.23234 1.23619 1.24480 1.25449 1.27268 Alpha virt. eigenvalues -- 1.28085 1.28747 1.29619 1.30926 1.31509 Alpha virt. eigenvalues -- 1.32242 1.32722 1.34405 1.35113 1.36111 Alpha virt. eigenvalues -- 1.36722 1.37026 1.37337 1.37805 1.38198 Alpha virt. eigenvalues -- 1.38412 1.39187 1.39555 1.40186 1.41762 Alpha virt. eigenvalues -- 1.42979 1.43326 1.43420 1.44827 1.45434 Alpha virt. eigenvalues -- 1.46206 1.47689 1.48574 1.49327 1.50242 Alpha virt. eigenvalues -- 1.51551 1.51995 1.52281 1.53430 1.54270 Alpha virt. eigenvalues -- 1.57597 1.59317 1.61232 1.62459 1.63062 Alpha virt. eigenvalues -- 1.64513 1.66130 1.67672 1.68676 1.70520 Alpha virt. eigenvalues -- 1.72129 1.73257 1.74832 1.75089 1.75305 Alpha virt. eigenvalues -- 1.76413 1.77008 1.77271 1.78477 1.79746 Alpha virt. eigenvalues -- 1.80308 1.80658 1.81004 1.81510 1.81824 Alpha virt. eigenvalues -- 1.82450 1.83039 1.84963 1.85772 1.86125 Alpha virt. eigenvalues -- 1.87376 1.88367 1.89194 1.90144 1.91398 Alpha virt. eigenvalues -- 1.91638 1.92337 1.92723 1.93118 1.93249 Alpha virt. eigenvalues -- 1.93464 1.94069 1.95449 1.95887 1.96560 Alpha virt. eigenvalues -- 1.96780 1.97818 1.98069 1.98931 2.00355 Alpha virt. eigenvalues -- 2.00897 2.01184 2.02806 2.03975 2.05160 Alpha virt. eigenvalues -- 2.05317 2.06219 2.06462 2.06823 2.08340 Alpha virt. eigenvalues -- 2.08816 2.09741 2.10742 2.11318 2.12194 Alpha virt. eigenvalues -- 2.12438 2.13021 2.14891 2.15443 2.16102 Alpha virt. eigenvalues -- 2.18103 2.18897 2.20731 2.21957 2.22890 Alpha virt. eigenvalues -- 2.24018 2.24551 2.24954 2.25814 2.26144 Alpha virt. eigenvalues -- 2.27179 2.27558 2.28179 2.28899 2.29436 Alpha virt. eigenvalues -- 2.30080 2.31068 2.31449 2.32890 2.33173 Alpha virt. eigenvalues -- 2.35238 2.35481 2.35837 2.37340 2.38053 Alpha virt. eigenvalues -- 2.39178 2.39967 2.40202 2.41081 2.41391 Alpha virt. eigenvalues -- 2.42223 2.44154 2.45330 2.46007 2.46944 Alpha virt. eigenvalues -- 2.47972 2.49002 2.49264 2.50227 2.50342 Alpha virt. eigenvalues -- 2.50751 2.52635 2.53898 2.54227 2.55858 Alpha virt. eigenvalues -- 2.56767 2.57288 2.58100 2.58597 2.58841 Alpha virt. eigenvalues -- 2.58862 2.59439 2.60216 2.61133 2.61434 Alpha virt. eigenvalues -- 2.62037 2.64333 2.64711 2.66023 2.66061 Alpha virt. eigenvalues -- 2.67152 2.68797 2.69402 2.69749 2.70283 Alpha virt. eigenvalues -- 2.72076 2.73256 2.75150 2.75827 2.76439 Alpha virt. eigenvalues -- 2.77621 2.78679 2.79712 2.80535 2.82285 Alpha virt. eigenvalues -- 2.83366 2.83581 2.84324 2.86996 2.89053 Alpha virt. eigenvalues -- 2.90228 2.91764 2.91823 2.94232 2.94802 Alpha virt. eigenvalues -- 2.97809 2.98255 3.02303 3.05019 3.05418 Alpha virt. eigenvalues -- 3.05777 3.07044 3.09024 3.11227 3.13071 Alpha virt. eigenvalues -- 3.14480 3.18597 3.19544 3.19880 3.20299 Alpha virt. eigenvalues -- 3.24510 3.26060 3.26942 3.31286 3.32483 Alpha virt. eigenvalues -- 3.36116 3.36757 3.39608 3.40834 3.46559 Alpha virt. eigenvalues -- 3.47481 3.48119 3.48628 3.50964 3.52596 Alpha virt. eigenvalues -- 3.54790 3.56634 3.57995 3.78766 3.82167 Alpha virt. eigenvalues -- 3.84368 3.97695 4.04195 4.06571 4.09374 Alpha virt. eigenvalues -- 4.10233 4.11153 4.14873 4.16424 4.16611 Alpha virt. eigenvalues -- 4.19135 4.19554 4.24707 4.29054 4.32970 Alpha virt. eigenvalues -- 4.37565 4.38545 4.42895 4.43526 4.44960 Alpha virt. eigenvalues -- 4.45321 4.49735 4.53414 4.61661 4.64831 Alpha virt. eigenvalues -- 4.65493 4.77040 4.88165 4.91726 5.31935 Alpha virt. eigenvalues -- 5.74006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.336612 -0.000078 -0.000000 0.000030 0.000049 -0.083391 2 F -0.000078 9.103976 -0.000001 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0.531731 -0.025996 36 H -0.000000 -0.002882 -0.000000 -0.000001 -0.025996 0.552414 37 H 0.000000 -0.004160 0.000000 -0.000008 -0.026994 -0.026301 38 H -0.000000 -0.000182 0.000478 0.000097 -0.000151 -0.000050 39 H 0.000000 -0.000018 -0.000020 -0.000037 0.000062 0.000010 40 H 0.000000 0.000004 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000007 -0.000060 0.001578 0.000000 0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000195 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000182 0.000000 0.000023 -0.000000 0.000172 -0.000000 47 H -0.005262 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.005414 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000896 0.000011 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000470 0.000001 0.001210 3 F 0.000000 0.000000 -0.000021 -0.001610 -0.000964 -0.000000 4 O 0.000181 0.285760 0.020139 0.000000 0.000004 0.000001 5 N 0.000001 -0.008437 0.000054 -0.000000 -0.000001 -0.040892 6 N -0.000233 0.000023 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.055206 0.000045 0.000000 -0.000001 0.002839 8 N 0.000000 0.000330 -0.000002 -0.000000 0.000001 -0.028169 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004744 -0.029169 -0.012765 -0.000081 -0.000093 0.000002 11 C -0.031292 0.006343 -0.000057 0.000002 0.000001 0.000009 12 C -0.000068 -0.008065 0.000548 0.000001 0.000001 0.001504 13 C 0.000032 -0.000435 -0.038393 0.004932 0.003518 -0.000066 14 C 0.385854 -0.000043 0.000386 0.000000 -0.000001 -0.000000 15 C -0.002347 0.000010 -0.000027 -0.000000 -0.000000 0.000000 16 C 0.000044 0.000033 0.004851 -0.028927 0.000286 -0.000036 17 C 0.000006 0.000533 0.370983 -0.000142 -0.029941 -0.000007 18 C -0.000067 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000140 0.363684 0.005256 -0.000022 20 C 0.000002 -0.000070 -0.027573 0.005099 0.374013 0.000007 21 C 0.000000 0.001232 -0.000001 0.000003 0.000000 0.392079 22 C -0.000051 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000005 0.002881 -0.028960 -0.034886 -0.000003 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000505 0.000039 -0.000000 0.000000 0.005379 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004160 -0.000182 -0.000018 0.000004 0.000000 -0.000007 33 H 0.000000 0.000478 -0.000020 -0.000000 -0.000000 -0.000060 34 H -0.000008 0.000097 -0.000037 -0.000001 -0.000000 0.001578 35 H -0.026994 -0.000151 0.000062 0.000000 -0.000000 0.000000 36 H -0.026301 -0.000050 0.000010 -0.000001 -0.000003 0.000000 37 H 0.553358 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.347814 -0.000278 -0.000000 0.000001 -0.000020 39 H 0.000007 -0.000278 0.520717 0.000010 -0.004274 0.000000 40 H 0.000000 -0.000000 0.000010 0.505482 -0.000106 0.000015 41 H 0.000000 0.000001 -0.004274 -0.000106 0.519927 -0.000000 42 H 0.000000 -0.000020 0.000000 0.000015 -0.000000 0.463860 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000031 -0.000003 -0.000000 -0.000000 -0.000098 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.028832 0.000000 -0.000039 0.000120 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000526 -0.000000 -0.000000 5 N 0.000000 0.004985 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003874 -0.000000 0.000011 0.016775 0.000001 -0.000003 7 N 0.000000 -0.046902 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.039881 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000533 0.000528 10 C 0.000001 0.000006 -0.000000 0.000001 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000067 0.000000 0.000000 12 C 0.000000 -0.000136 0.000000 -0.000000 -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 0.000003 -0.000000 -0.000000 15 C 0.002407 -0.000000 -0.000000 -0.000410 -0.000000 0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000019 -0.000000 0.000000 0.000000 0.000000 18 C -0.005759 0.000000 -0.010090 -0.010861 -0.000162 -0.000154 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005907 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.364026 -0.000000 0.004589 0.000658 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005578 0.000000 -0.034108 -0.040884 0.002604 0.002836 25 C 0.000000 0.404194 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002405 -0.000000 0.374541 0.004519 -0.027289 0.000443 27 C -0.000180 0.000000 0.004503 0.375873 0.000513 -0.027725 28 C 0.000072 -0.000000 -0.031944 0.000409 0.379983 0.003812 29 C 0.000002 -0.000000 0.000477 -0.034019 0.003734 0.380685 30 C 0.000000 0.000000 0.003380 0.003622 -0.039415 -0.040307 31 C 0.000000 0.000000 -0.000195 -0.000182 -0.005262 -0.005414 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000023 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000031 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000098 -0.000000 -0.000000 0.000000 0.000000 43 H 0.460929 -0.000000 0.002095 -0.000010 -0.000001 0.000000 44 H -0.000000 0.495597 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002095 -0.000000 0.529558 -0.000127 -0.004135 0.000014 46 H -0.000010 -0.000000 -0.000127 0.521633 0.000014 -0.004196 47 H -0.000001 0.000000 -0.004135 0.000014 0.514995 -0.000127 48 H 0.000000 0.000000 0.000014 -0.004196 -0.000127 0.516807 Mulliken charges: 1 1 S 0.309894 2 F -0.300701 3 F -0.298731 4 O -0.580851 5 N -0.281606 6 N -0.465512 7 N -0.327917 8 N -0.516767 9 N -0.542218 10 C 0.216656 11 C -0.151094 12 C -0.119962 13 C -0.012524 14 C -0.382537 15 C 0.036591 16 C 0.340876 17 C -0.151244 18 C 0.252783 19 C -0.240874 20 C -0.192082 21 C 0.273141 22 C -0.391247 23 C 0.360450 24 C 0.054321 25 C 0.208015 26 C -0.157488 27 C -0.147636 28 C -0.117878 29 C -0.112138 30 C 0.037121 31 C 0.281096 32 H 0.165825 33 H 0.198745 34 H 0.186718 35 H 0.160567 36 H 0.144820 37 H 0.146393 38 H 0.349552 39 H 0.162616 40 H 0.181067 41 H 0.167262 42 H 0.200898 43 H 0.204588 44 H 0.176327 45 H 0.161471 46 H 0.166405 47 H 0.174010 48 H 0.172797 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.309894 2 F -0.300701 3 F -0.298731 4 O -0.231299 5 N -0.281606 6 N -0.465512 7 N -0.327917 8 N -0.516767 9 N -0.542218 10 C 0.216656 11 C 0.014731 12 C 0.265501 13 C -0.012524 14 C 0.069244 15 C 0.036591 16 C 0.340876 17 C 0.011372 18 C 0.252783 19 C -0.059806 20 C -0.024820 21 C 0.474039 22 C -0.186659 23 C 0.360450 24 C 0.054321 25 C 0.384342 26 C 0.003983 27 C 0.018769 28 C 0.056131 29 C 0.060660 30 C 0.037121 31 C 0.281096 APT charges: 1 1 S -0.208877 2 F -0.667221 3 F -0.710547 4 O -0.903841 5 N -0.329200 6 N -0.678912 7 N -0.440150 8 N -0.632363 9 N -0.643755 10 C 0.688261 11 C 0.054529 12 C 0.283940 13 C -0.263267 14 C -0.011879 15 C 0.503682 16 C 0.745738 17 C 0.043961 18 C 0.087782 19 C -0.285455 20 C -0.219914 21 C 0.396829 22 C -0.042902 23 C 0.853085 24 C 0.419517 25 C 0.332598 26 C -0.235518 27 C -0.261071 28 C 0.089524 29 C 0.118087 30 C -0.203974 31 C 0.559927 32 H 0.010346 33 H -0.001578 34 H 0.066191 35 H 0.038870 36 H -0.002846 37 H -0.011108 38 H 0.506208 39 H 0.117229 40 H 0.112059 41 H 0.078247 42 H 0.125126 43 H 0.135088 44 H 0.081672 45 H 0.063477 46 H 0.110552 47 H 0.067360 48 H 0.064494 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.208877 2 F -0.667221 3 F -0.710547 4 O -0.397634 5 N -0.329200 6 N -0.678912 7 N -0.440150 8 N -0.632363 9 N -0.643755 10 C 0.688261 11 C 0.064875 12 C 0.348553 13 C -0.263267 14 C 0.013037 15 C 0.503682 16 C 0.745738 17 C 0.161190 18 C 0.087782 19 C -0.173396 20 C -0.141668 21 C 0.521955 22 C 0.092186 23 C 0.853085 24 C 0.419517 25 C 0.414270 26 C -0.172040 27 C -0.150520 28 C 0.156884 29 C 0.182581 30 C -0.203974 31 C 0.559927 Electronic spatial extent (au): = 17233.9744 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3001 Y= -3.2478 Z= 5.6610 Tot= 8.4075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.3080 YY= -189.2350 ZZ= -164.9615 XY= -4.0892 XZ= 26.9102 YZ= -6.0602 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.1398 YY= 12.9331 ZZ= 37.2067 XY= -4.0892 XZ= 26.9102 YZ= -6.0602 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -609.1949 YYY= 14.8246 ZZZ= -34.7446 XYY= 8.7263 XXY= -147.0584 XXZ= 240.0275 XZZ= -33.2027 YZZ= 15.3155 YYZ= -33.7022 XYZ= 23.3798 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25506.5636 YYYY= -2720.7475 ZZZZ= -1968.0574 XXXY= -547.5491 XXXZ= 1773.1835 YYYX= 417.9930 YYYZ= 79.5178 ZZZX= 82.8046 ZZZY= 158.7913 XXYY= -3827.3811 XXZZ= -3411.8492 YYZZ= -781.8665 XXYZ= 91.4566 YYXZ= 61.0835 ZZXY= -22.5399 N-N= 3.111027932148D+03 E-N=-1.042218098479D+04 KE= 1.781274673517D+03 Exact polarizability: 506.160 42.013 230.691 -41.439 -65.855 377.418 Approx polarizability: 558.279 47.348 264.374 -53.928 -84.693 478.436 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1917 -3.5779 0.0007 0.0013 0.0021 1.8952 Low frequencies --- 11.9028 22.4341 23.4867 Diagonal vibrational polarizability: 74.2881800 198.1271818 79.2811451 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 11.7577 22.4219 23.4541 Red. masses -- 8.9503 5.8406 4.7876 Frc consts -- 0.0007 0.0017 0.0016 IR Inten -- 0.5606 0.3325 0.2161 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.15 -0.02 0.01 -0.03 0.06 -0.03 -0.01 -0.06 2 9 0.04 0.07 0.04 -0.06 -0.03 -0.02 0.06 -0.05 0.00 3 9 -0.06 0.09 0.14 0.05 0.08 -0.14 -0.06 0.03 0.13 4 8 -0.01 -0.13 -0.08 0.05 -0.04 0.08 -0.04 0.01 -0.07 5 7 0.12 -0.01 -0.10 0.03 -0.02 0.05 0.01 -0.01 -0.02 6 7 -0.03 -0.05 -0.00 -0.02 -0.05 0.05 0.01 0.01 -0.05 7 7 0.13 -0.05 -0.13 0.09 -0.02 0.07 -0.02 -0.00 -0.03 8 7 0.18 0.06 -0.12 0.07 0.02 -0.01 0.00 -0.01 0.03 9 7 -0.09 0.26 0.10 -0.12 0.09 -0.13 0.07 -0.03 0.10 10 6 0.01 -0.06 -0.04 0.01 -0.03 0.06 -0.01 -0.00 -0.05 11 6 -0.03 -0.07 -0.01 -0.01 -0.04 0.07 0.01 -0.00 -0.08 12 6 0.08 -0.03 -0.08 -0.01 -0.04 0.07 0.02 -0.01 -0.05 13 6 -0.01 -0.02 0.01 0.02 -0.01 0.01 -0.02 -0.00 -0.01 14 6 -0.05 -0.10 0.01 -0.03 -0.05 0.08 0.02 0.03 -0.10 15 6 -0.02 -0.09 -0.01 -0.01 -0.05 0.06 0.00 -0.00 -0.07 16 6 0.01 0.04 0.05 -0.02 -0.01 -0.03 0.01 -0.02 0.02 17 6 -0.04 -0.05 0.01 0.07 0.02 -0.01 -0.06 0.02 0.01 18 6 -0.03 -0.07 -0.00 -0.01 -0.03 0.03 -0.00 0.02 -0.02 19 6 -0.01 0.09 0.09 -0.01 0.02 -0.08 0.00 -0.01 0.06 20 6 -0.06 -0.01 0.06 0.08 0.05 -0.05 -0.08 0.03 0.06 21 6 0.15 0.06 -0.10 0.02 -0.00 0.00 0.02 -0.01 0.01 22 6 -0.02 -0.13 -0.01 0.01 -0.02 0.04 -0.03 0.01 -0.03 23 6 -0.04 0.06 0.10 0.04 0.05 -0.09 -0.04 0.02 0.08 24 6 -0.04 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.01 0.00 25 6 0.16 -0.01 -0.14 0.12 0.01 0.03 -0.03 -0.00 0.00 26 6 -0.03 -0.04 -0.00 -0.03 0.18 0.03 -0.03 0.20 0.09 27 6 -0.06 0.08 0.04 -0.05 -0.17 -0.05 0.07 -0.18 -0.06 28 6 -0.04 0.02 0.02 -0.06 0.21 -0.00 -0.02 0.19 0.11 29 6 -0.07 0.15 0.07 -0.07 -0.15 -0.09 0.08 -0.19 -0.04 30 6 -0.06 0.12 0.05 -0.08 0.04 -0.06 0.04 -0.01 0.05 31 6 -0.08 0.20 0.08 -0.10 0.07 -0.10 0.06 -0.02 0.07 32 1 -0.04 -0.04 -0.00 -0.02 -0.02 0.07 0.01 -0.03 -0.09 33 1 0.09 -0.06 -0.12 -0.01 -0.07 0.11 0.02 -0.01 -0.07 34 1 0.08 0.02 -0.06 -0.05 -0.04 0.05 0.04 -0.01 -0.04 35 1 -0.03 -0.14 0.01 -0.03 -0.07 0.07 0.03 0.04 -0.09 36 1 -0.05 -0.07 0.00 -0.03 -0.05 0.08 0.02 0.04 -0.11 37 1 -0.09 -0.10 0.03 -0.03 -0.05 0.09 0.02 0.02 -0.12 38 1 0.03 -0.12 -0.10 0.08 -0.03 0.09 -0.04 0.01 -0.06 39 1 -0.05 -0.10 -0.02 0.10 0.02 0.02 -0.09 0.04 -0.01 40 1 0.00 0.14 0.13 -0.04 0.03 -0.11 0.03 -0.02 0.08 41 1 -0.08 -0.03 0.06 0.12 0.07 -0.06 -0.11 0.06 0.07 42 1 0.15 0.11 -0.07 -0.03 -0.00 -0.02 0.05 -0.01 0.02 43 1 -0.02 -0.15 -0.01 0.01 -0.01 0.03 -0.04 -0.01 -0.02 44 1 0.17 -0.04 -0.17 0.17 0.02 0.04 -0.05 -0.00 0.01 45 1 -0.02 -0.12 -0.03 -0.02 0.32 0.08 -0.08 0.36 0.15 46 1 -0.06 0.10 0.05 -0.05 -0.31 -0.07 0.10 -0.31 -0.13 47 1 -0.04 0.00 0.01 -0.06 0.36 0.02 -0.05 0.33 0.19 48 1 -0.08 0.22 0.09 -0.09 -0.28 -0.13 0.13 -0.34 -0.09 4 5 6 A A A Frequencies -- 31.4284 35.3736 50.8096 Red. masses -- 7.2661 9.1000 7.9517 Frc consts -- 0.0042 0.0067 0.0121 IR Inten -- 2.0139 0.2634 0.5937 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 -0.03 0.04 0.01 0.03 -0.07 0.24 0.02 2 9 -0.04 0.37 0.06 0.01 0.05 0.00 -0.01 -0.01 -0.03 3 9 0.05 -0.11 -0.06 -0.01 0.35 0.04 -0.03 0.11 -0.01 4 8 0.01 0.02 -0.04 0.05 -0.05 0.00 0.01 -0.11 -0.05 5 7 0.02 0.01 0.03 -0.05 -0.07 -0.01 0.04 -0.10 0.01 6 7 -0.01 0.00 -0.01 0.04 -0.04 0.02 0.01 -0.13 -0.05 7 7 -0.11 0.01 -0.01 -0.13 -0.09 -0.04 -0.04 -0.11 -0.02 8 7 -0.04 -0.04 0.17 -0.24 -0.29 -0.09 0.16 0.05 0.24 9 7 -0.01 0.04 0.02 0.01 0.04 -0.01 0.00 0.02 0.04 10 6 0.02 0.03 -0.02 0.04 -0.04 0.00 0.01 -0.10 -0.05 11 6 -0.01 0.02 -0.02 0.04 -0.04 0.03 0.01 -0.11 -0.05 12 6 0.08 0.04 -0.03 0.03 -0.02 -0.01 0.04 -0.11 -0.05 13 6 0.02 0.04 -0.02 0.04 -0.02 -0.01 0.00 -0.08 -0.04 14 6 -0.03 0.00 -0.00 0.04 -0.06 0.04 0.02 -0.11 -0.04 15 6 -0.01 -0.01 -0.01 0.04 -0.02 0.02 -0.01 -0.06 -0.03 16 6 -0.01 0.18 0.01 0.02 0.06 0.00 -0.01 -0.02 -0.03 17 6 0.06 -0.15 -0.06 0.05 0.00 -0.01 0.01 -0.10 -0.05 18 6 -0.00 -0.04 -0.01 0.04 -0.01 0.01 -0.03 0.04 -0.02 19 6 0.00 0.14 0.00 0.00 0.18 0.02 -0.02 0.05 -0.02 20 6 0.07 -0.21 -0.07 0.03 0.11 0.01 0.00 -0.04 -0.04 21 6 0.06 -0.02 0.13 -0.12 -0.20 -0.05 0.16 -0.00 0.17 22 6 0.00 -0.09 -0.02 0.04 0.01 0.02 -0.07 0.27 0.02 23 6 0.04 -0.06 -0.04 0.01 0.21 0.02 -0.02 0.04 -0.02 24 6 -0.00 -0.03 -0.01 0.03 -0.01 0.00 -0.02 0.01 -0.02 25 6 -0.13 -0.02 0.08 -0.24 -0.21 -0.08 0.03 -0.02 0.12 26 6 -0.01 0.03 0.01 0.04 -0.02 -0.01 -0.02 -0.03 -0.02 27 6 0.01 -0.07 -0.02 0.02 -0.00 0.01 -0.01 0.04 -0.01 28 6 -0.01 0.05 0.02 0.03 -0.01 -0.01 -0.02 -0.03 -0.01 29 6 0.00 -0.06 -0.02 0.02 0.01 0.00 -0.01 0.04 0.00 30 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.01 0.01 0.00 31 6 -0.01 0.02 0.01 0.02 0.03 -0.01 -0.00 0.01 0.02 32 1 -0.03 0.05 -0.01 0.03 -0.02 0.03 0.00 -0.10 -0.05 33 1 0.08 0.06 -0.12 0.02 0.03 -0.05 0.04 -0.12 -0.08 34 1 0.17 0.03 0.00 0.09 -0.03 0.01 0.07 -0.12 -0.04 35 1 -0.02 -0.02 -0.01 0.04 -0.07 0.04 0.03 -0.11 -0.03 36 1 -0.03 0.02 -0.00 0.03 -0.06 0.05 0.03 -0.10 -0.05 37 1 -0.05 0.00 0.01 0.03 -0.05 0.06 0.02 -0.10 -0.04 38 1 -0.04 0.01 -0.07 0.02 -0.06 -0.03 -0.02 -0.11 -0.06 39 1 0.08 -0.26 -0.08 0.07 -0.06 -0.01 0.02 -0.15 -0.06 40 1 -0.02 0.26 0.03 -0.02 0.25 0.03 -0.03 0.11 -0.01 41 1 0.10 -0.36 -0.11 0.04 0.14 0.01 0.00 -0.06 -0.04 42 1 0.15 -0.03 0.17 -0.08 -0.22 -0.04 0.25 0.02 0.22 43 1 0.01 -0.14 -0.02 0.04 0.04 0.02 -0.11 0.45 0.04 44 1 -0.23 -0.03 0.08 -0.32 -0.25 -0.11 -0.01 -0.01 0.14 45 1 -0.02 0.08 0.03 0.05 -0.03 -0.01 -0.03 -0.08 -0.04 46 1 0.01 -0.12 -0.04 0.02 0.00 0.01 -0.01 0.07 -0.01 47 1 -0.02 0.10 0.04 0.04 -0.01 -0.02 -0.02 -0.07 -0.01 48 1 0.01 -0.10 -0.03 0.01 0.02 0.01 -0.00 0.07 0.01 7 8 9 A A A Frequencies -- 54.8154 68.1552 74.0553 Red. masses -- 9.4889 6.2782 7.3548 Frc consts -- 0.0168 0.0172 0.0238 IR Inten -- 1.1449 0.5831 0.5342 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.16 0.01 -0.04 0.06 -0.03 0.12 -0.06 -0.03 2 9 -0.03 0.01 0.03 -0.02 0.13 0.05 -0.17 0.01 0.03 3 9 0.00 -0.07 -0.01 -0.00 -0.04 0.03 -0.08 0.12 -0.06 4 8 -0.01 0.03 0.05 -0.01 0.01 0.01 -0.08 -0.06 0.06 5 7 -0.03 0.04 0.02 0.07 -0.04 0.07 -0.08 -0.03 0.01 6 7 0.02 -0.15 -0.07 -0.01 -0.04 -0.05 -0.01 0.09 -0.04 7 7 0.01 0.04 0.03 0.26 0.11 0.21 0.01 -0.03 0.03 8 7 -0.05 0.02 -0.07 -0.05 -0.18 -0.14 0.05 0.10 -0.00 9 7 0.01 0.40 0.21 0.02 -0.06 0.03 0.20 -0.07 0.14 10 6 -0.02 0.04 0.05 0.00 -0.01 0.00 -0.08 -0.06 0.05 11 6 -0.03 0.04 0.04 -0.01 -0.04 -0.06 -0.01 -0.02 0.08 12 6 -0.04 0.04 0.04 0.04 -0.06 0.04 -0.12 -0.05 0.05 13 6 -0.02 0.04 0.04 -0.00 0.01 0.02 -0.07 -0.09 0.03 14 6 -0.09 0.02 0.05 -0.02 0.01 -0.09 -0.06 -0.09 0.14 15 6 0.00 0.01 -0.01 -0.02 -0.04 -0.05 0.03 0.03 -0.01 16 6 -0.02 0.01 0.02 -0.01 0.06 0.03 -0.12 -0.02 0.01 17 6 -0.01 0.04 0.03 -0.00 -0.04 0.01 -0.02 -0.15 0.00 18 6 0.04 -0.15 -0.09 -0.03 0.03 -0.03 0.03 0.06 -0.09 19 6 -0.01 -0.03 0.01 -0.01 0.05 0.04 -0.12 0.06 -0.02 20 6 -0.00 0.01 0.02 0.00 -0.06 0.01 -0.02 -0.10 -0.03 21 6 -0.07 0.03 -0.04 -0.11 -0.21 -0.15 -0.05 0.05 -0.01 22 6 0.04 -0.00 -0.06 -0.05 0.10 -0.02 0.10 -0.02 -0.09 23 6 -0.00 -0.03 0.00 -0.00 -0.02 0.03 -0.08 0.02 -0.04 24 6 0.06 -0.23 -0.11 -0.03 0.04 -0.02 0.03 0.07 -0.09 25 6 -0.01 0.03 -0.02 0.18 0.02 0.08 0.08 0.05 0.02 26 6 0.04 -0.21 -0.09 -0.04 0.02 -0.01 0.01 0.07 -0.05 27 6 0.08 -0.25 -0.12 -0.02 0.05 -0.02 0.08 0.07 -0.09 28 6 0.04 -0.12 -0.03 -0.03 0.01 0.00 0.04 0.05 -0.01 29 6 0.08 -0.16 -0.07 -0.01 0.04 -0.00 0.11 0.06 -0.05 30 6 0.05 -0.06 -0.01 -0.01 0.01 0.01 0.09 0.04 -0.01 31 6 0.03 0.17 0.10 0.00 -0.02 0.02 0.14 -0.01 0.05 32 1 -0.00 0.06 0.07 -0.01 -0.06 -0.07 0.04 0.00 0.15 33 1 -0.04 0.05 0.07 0.04 -0.07 0.03 -0.12 -0.07 0.10 34 1 -0.06 0.05 0.04 0.05 -0.07 0.03 -0.17 -0.04 0.03 35 1 -0.13 0.00 0.01 -0.01 0.04 -0.08 -0.14 -0.11 0.06 36 1 -0.12 0.01 0.11 -0.02 0.03 -0.10 -0.09 -0.17 0.22 37 1 -0.08 0.02 0.05 -0.02 -0.01 -0.13 0.01 -0.05 0.17 38 1 0.00 0.04 0.05 0.07 0.04 0.08 -0.07 -0.06 0.05 39 1 -0.01 0.07 0.04 0.00 -0.07 0.00 0.01 -0.22 0.01 40 1 -0.01 -0.05 -0.01 -0.01 0.09 0.05 -0.16 0.14 -0.02 41 1 0.00 0.02 0.02 0.00 -0.11 0.00 0.02 -0.13 -0.05 42 1 -0.11 0.02 -0.06 -0.29 -0.36 -0.30 -0.11 0.06 -0.03 43 1 0.05 0.04 -0.07 -0.07 0.18 -0.01 0.14 -0.06 -0.12 44 1 0.02 0.03 -0.03 0.30 0.11 0.16 0.16 0.06 0.03 45 1 0.03 -0.23 -0.09 -0.05 0.01 -0.01 -0.02 0.08 -0.05 46 1 0.09 -0.29 -0.15 -0.01 0.06 -0.03 0.10 0.08 -0.12 47 1 0.02 -0.06 0.00 -0.04 -0.00 0.01 0.02 0.04 0.02 48 1 0.09 -0.14 -0.06 0.01 0.04 -0.00 0.15 0.05 -0.05 10 11 12 A A A Frequencies -- 95.7742 122.9099 137.3137 Red. masses -- 5.6796 4.2255 7.7254 Frc consts -- 0.0307 0.0376 0.0858 IR Inten -- 4.0350 4.0589 6.7959 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.03 0.02 -0.01 0.03 0.01 -0.06 0.05 2 9 -0.01 -0.01 -0.02 0.09 -0.02 -0.07 0.10 -0.05 -0.01 3 9 -0.08 0.12 0.05 -0.01 -0.01 0.04 0.05 0.09 0.05 4 8 -0.06 0.03 -0.05 0.01 -0.06 -0.12 0.05 0.04 0.04 5 7 -0.09 -0.02 -0.04 -0.00 0.01 -0.06 -0.03 0.00 -0.00 6 7 0.06 0.06 0.06 -0.02 0.04 0.03 -0.08 0.11 0.06 7 7 0.01 0.08 0.04 0.01 0.15 0.04 -0.02 0.00 -0.00 8 7 0.00 0.08 0.02 -0.04 -0.02 0.09 -0.00 0.03 -0.01 9 7 -0.10 0.12 -0.15 0.01 0.00 0.05 0.09 0.03 0.37 10 6 -0.02 -0.02 -0.05 0.02 0.00 -0.09 0.03 0.01 0.01 11 6 0.07 0.02 -0.05 -0.02 0.02 0.06 0.01 0.00 0.00 12 6 -0.08 -0.02 -0.05 0.05 0.04 -0.12 -0.02 0.01 0.02 13 6 -0.02 -0.10 -0.05 0.02 0.00 -0.08 0.06 -0.03 -0.01 14 6 0.21 0.07 -0.07 -0.08 -0.16 0.21 0.16 0.08 -0.06 15 6 0.03 0.06 0.03 -0.01 0.03 0.04 -0.04 0.02 0.07 16 6 -0.02 -0.03 -0.02 0.05 -0.02 -0.06 0.08 -0.03 0.00 17 6 -0.02 -0.18 -0.06 -0.02 0.04 -0.06 0.08 -0.11 -0.03 18 6 0.05 -0.01 0.08 -0.01 0.01 0.01 -0.07 0.11 0.02 19 6 -0.04 0.04 0.01 0.04 -0.03 -0.02 0.07 0.01 0.02 20 6 -0.04 -0.14 -0.04 -0.04 0.04 -0.02 0.08 -0.11 -0.01 21 6 -0.09 -0.01 -0.06 -0.04 -0.10 -0.03 -0.02 0.03 -0.01 22 6 0.02 -0.05 0.07 0.02 -0.02 0.00 -0.02 0.05 0.02 23 6 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.07 -0.01 0.02 24 6 0.06 -0.05 0.08 -0.01 0.01 -0.01 -0.11 0.06 -0.06 25 6 0.06 0.14 0.08 -0.01 0.13 0.13 -0.00 0.02 -0.01 26 6 0.08 -0.06 0.05 -0.01 0.00 -0.01 -0.09 0.00 -0.10 27 6 0.03 -0.07 0.07 -0.01 -0.00 -0.01 -0.14 -0.01 -0.09 28 6 0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.10 -0.07 -0.16 29 6 0.01 -0.07 0.04 -0.01 -0.01 -0.01 -0.14 -0.08 -0.15 30 6 0.03 -0.05 0.01 -0.01 -0.01 -0.01 -0.13 -0.10 -0.17 31 6 -0.02 0.02 -0.05 -0.00 -0.00 0.01 -0.07 -0.04 0.00 32 1 0.05 -0.04 -0.10 -0.03 0.15 0.13 -0.03 -0.06 -0.08 33 1 -0.09 0.00 -0.02 0.05 0.07 -0.19 -0.03 0.03 0.05 34 1 -0.10 -0.03 -0.06 0.12 0.03 -0.09 -0.04 0.01 0.01 35 1 0.24 0.13 -0.01 -0.10 -0.30 0.12 0.24 0.15 0.05 36 1 0.25 0.02 -0.15 -0.10 -0.21 0.27 0.21 0.10 -0.19 37 1 0.24 0.08 -0.08 -0.10 -0.12 0.35 0.14 0.07 -0.09 38 1 -0.07 0.03 -0.03 0.06 -0.06 -0.14 0.01 0.04 0.04 39 1 -0.02 -0.25 -0.09 -0.05 0.06 -0.08 0.09 -0.14 -0.03 40 1 -0.04 0.13 0.04 0.07 -0.06 -0.00 0.06 0.05 0.03 41 1 -0.04 -0.19 -0.04 -0.07 0.07 -0.00 0.07 -0.15 -0.02 42 1 -0.16 -0.08 -0.12 -0.05 -0.23 -0.10 -0.03 0.04 -0.00 43 1 0.01 -0.11 0.08 0.04 -0.05 -0.01 0.01 0.02 -0.00 44 1 0.14 0.22 0.15 -0.01 0.24 0.23 0.01 0.01 -0.01 45 1 0.11 -0.05 0.05 -0.01 0.01 -0.01 -0.08 0.03 -0.10 46 1 0.02 -0.08 0.10 -0.01 -0.00 -0.01 -0.15 0.01 -0.06 47 1 0.08 -0.05 -0.01 -0.01 -0.01 -0.01 -0.09 -0.09 -0.19 48 1 -0.02 -0.07 0.04 -0.01 -0.01 -0.02 -0.15 -0.11 -0.16 13 14 15 A A A Frequencies -- 143.7208 163.9661 189.4955 Red. masses -- 8.2605 6.1243 6.9481 Frc consts -- 0.1005 0.0970 0.1470 IR Inten -- 5.4242 3.6202 0.3056 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.05 0.01 0.04 0.06 0.09 -0.02 0.06 0.01 2 9 -0.12 0.06 0.01 -0.09 0.07 -0.00 -0.04 -0.19 -0.03 3 9 -0.06 -0.11 -0.08 -0.06 -0.09 -0.04 -0.05 0.13 -0.03 4 8 -0.08 -0.06 -0.07 -0.05 -0.04 -0.06 -0.11 0.10 -0.06 5 7 0.14 -0.03 0.04 0.03 -0.01 -0.03 0.25 0.14 0.10 6 7 -0.03 0.26 0.07 0.04 -0.11 0.06 -0.01 0.06 0.01 7 7 0.08 -0.07 0.00 0.01 0.01 -0.02 0.11 0.09 0.03 8 7 0.05 -0.13 0.01 0.01 -0.03 0.02 -0.02 -0.16 -0.02 9 7 -0.04 0.22 0.01 0.12 -0.16 0.13 0.00 -0.05 0.01 10 6 -0.03 -0.03 -0.03 -0.02 -0.02 -0.03 -0.02 0.09 -0.01 11 6 0.01 0.00 -0.00 0.04 0.00 0.00 -0.02 0.11 0.02 12 6 0.09 -0.06 -0.02 0.02 -0.01 -0.05 0.15 0.07 -0.00 13 6 -0.07 0.04 0.01 -0.05 0.01 -0.01 -0.04 0.02 0.03 14 6 0.12 -0.01 0.02 0.23 0.06 -0.04 -0.05 0.07 0.06 15 6 -0.00 0.10 0.04 0.02 0.01 0.08 -0.02 0.10 0.01 16 6 -0.09 0.03 -0.00 -0.06 0.02 -0.01 -0.04 -0.06 -0.00 17 6 -0.09 0.14 0.03 -0.08 0.10 0.01 -0.00 -0.14 -0.01 18 6 -0.02 0.22 0.07 0.07 -0.16 0.03 0.01 -0.05 -0.01 19 6 -0.09 -0.01 -0.03 -0.06 -0.00 -0.02 -0.04 -0.05 -0.03 20 6 -0.09 0.15 0.01 -0.09 0.12 0.01 0.02 -0.21 -0.05 21 6 0.12 -0.07 0.04 0.03 -0.04 -0.01 0.17 -0.00 0.07 22 6 -0.00 0.10 0.05 0.08 -0.12 0.04 0.01 -0.09 -0.01 23 6 -0.08 0.01 -0.03 -0.08 0.01 -0.02 -0.03 -0.05 -0.03 24 6 0.00 0.11 0.04 0.03 -0.10 -0.02 0.00 -0.05 -0.01 25 6 0.03 -0.13 -0.02 0.00 0.00 0.02 -0.05 -0.09 -0.05 26 6 0.02 -0.01 0.00 0.05 -0.01 -0.05 0.00 -0.02 -0.00 27 6 0.03 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.03 -0.00 28 6 0.05 -0.16 -0.04 -0.00 0.12 -0.08 -0.01 0.03 0.01 29 6 0.06 -0.15 -0.04 -0.10 0.09 -0.03 -0.03 0.03 0.01 30 6 0.06 -0.19 -0.05 -0.07 0.15 -0.07 -0.03 0.05 0.01 31 6 0.03 -0.04 -0.02 -0.02 0.06 -0.03 -0.02 0.02 0.01 32 1 0.01 -0.02 -0.01 -0.00 -0.06 -0.07 -0.02 0.15 0.04 33 1 0.11 -0.12 -0.08 0.03 -0.02 -0.09 0.19 -0.06 -0.08 34 1 0.13 -0.06 -0.01 0.05 -0.01 -0.04 0.18 0.08 0.02 35 1 0.17 -0.01 0.06 0.37 0.10 0.11 -0.13 0.08 -0.01 36 1 0.15 -0.03 -0.05 0.30 0.10 -0.22 -0.08 -0.00 0.14 37 1 0.11 -0.00 0.06 0.16 0.04 -0.03 0.02 0.10 0.07 38 1 -0.02 -0.05 -0.04 -0.02 -0.04 -0.06 -0.10 0.10 -0.03 39 1 -0.10 0.18 0.04 -0.10 0.14 0.01 0.02 -0.19 -0.01 40 1 -0.08 -0.06 -0.05 -0.05 -0.04 -0.02 -0.06 -0.03 -0.03 41 1 -0.08 0.21 0.02 -0.09 0.18 0.02 0.06 -0.30 -0.08 42 1 0.16 -0.06 0.06 0.04 -0.07 -0.01 0.26 0.00 0.11 43 1 0.00 0.03 0.04 0.10 -0.14 0.02 0.03 -0.17 -0.03 44 1 -0.03 -0.16 -0.05 -0.01 0.02 0.04 -0.20 -0.18 -0.11 45 1 0.01 0.04 0.02 0.12 -0.02 -0.05 0.01 -0.03 -0.01 46 1 0.03 0.05 0.01 -0.07 -0.09 0.04 -0.02 -0.05 0.00 47 1 0.05 -0.21 -0.05 0.02 0.18 -0.11 -0.01 0.06 0.00 48 1 0.07 -0.20 -0.06 -0.17 0.12 -0.02 -0.04 0.04 0.01 16 17 18 A A A Frequencies -- 205.6587 215.3500 226.9167 Red. masses -- 5.7887 3.6565 1.3058 Frc consts -- 0.1443 0.0999 0.0396 IR Inten -- 4.7924 4.1718 0.2475 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.04 -0.01 0.06 0.02 0.03 0.00 0.01 -0.01 2 9 -0.13 -0.07 0.15 0.02 0.00 -0.00 -0.01 0.03 0.03 3 9 0.08 0.06 -0.13 0.01 0.00 0.00 0.02 0.01 -0.01 4 8 -0.06 -0.11 -0.06 0.01 -0.03 0.01 -0.01 -0.01 -0.01 5 7 0.02 0.06 -0.14 0.00 -0.00 0.00 -0.01 -0.01 -0.02 6 7 0.01 -0.07 -0.01 -0.10 0.05 -0.03 -0.01 0.04 -0.01 7 7 -0.04 0.18 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.01 8 7 -0.05 0.01 0.06 0.00 -0.01 0.00 0.01 0.00 0.01 9 7 -0.01 0.03 0.00 -0.10 -0.03 -0.11 -0.03 -0.02 -0.00 10 6 0.02 -0.03 0.04 -0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 0.02 -0.04 -0.01 -0.02 -0.00 0.04 0.01 -0.00 -0.00 12 6 0.09 0.10 -0.10 0.00 0.00 0.00 0.01 -0.00 -0.01 13 6 -0.00 -0.05 0.16 0.01 -0.00 -0.00 0.01 -0.02 0.02 14 6 -0.01 0.04 -0.09 0.16 0.02 0.03 0.05 0.00 0.00 15 6 0.02 -0.09 -0.01 -0.05 0.04 0.05 -0.00 0.04 -0.00 16 6 -0.04 -0.07 0.12 0.01 -0.00 0.00 0.01 -0.02 0.02 17 6 0.07 -0.02 0.15 0.01 0.00 -0.00 0.02 0.01 0.02 18 6 -0.01 0.02 0.00 -0.06 0.00 -0.11 -0.01 -0.00 -0.02 19 6 -0.03 -0.06 0.02 0.01 -0.00 0.00 0.01 -0.03 0.00 20 6 0.10 0.02 0.07 0.01 0.01 0.00 0.02 0.03 0.02 21 6 0.02 -0.04 -0.07 0.00 -0.00 0.00 0.00 -0.02 -0.01 22 6 -0.02 0.07 0.01 0.05 -0.02 -0.10 0.01 -0.02 -0.02 23 6 0.05 0.00 0.00 0.01 0.00 0.00 0.02 -0.00 0.00 24 6 -0.01 0.03 0.00 -0.07 -0.03 -0.12 -0.01 -0.01 -0.02 25 6 -0.08 0.15 0.04 0.00 -0.00 0.00 0.00 0.01 0.01 26 6 -0.01 0.02 0.00 -0.14 -0.06 -0.02 -0.02 -0.02 0.00 27 6 -0.00 0.02 0.00 0.01 -0.01 -0.11 -0.01 -0.01 -0.01 28 6 -0.00 -0.02 -0.00 -0.09 -0.02 0.12 -0.02 -0.00 0.02 29 6 0.01 -0.01 -0.00 0.07 0.02 0.03 -0.01 0.00 0.00 30 6 0.01 -0.03 -0.00 0.00 0.02 0.14 -0.02 0.01 0.02 31 6 0.01 -0.02 -0.00 -0.01 0.00 0.12 -0.02 0.00 0.02 32 1 0.01 -0.08 -0.03 -0.05 -0.03 -0.01 0.03 -0.02 0.00 33 1 0.09 0.14 -0.19 0.00 -0.00 -0.01 0.01 0.01 -0.03 34 1 0.15 0.18 -0.03 0.01 0.01 0.01 0.02 0.01 -0.00 35 1 0.17 -0.01 0.04 0.48 -0.08 0.26 -0.37 0.28 -0.22 36 1 0.03 0.27 -0.24 0.28 0.20 -0.29 -0.03 -0.45 0.33 37 1 -0.24 -0.06 -0.13 -0.11 -0.06 0.13 0.58 0.18 -0.10 38 1 -0.03 -0.11 -0.12 0.02 -0.03 -0.00 -0.00 -0.01 -0.00 39 1 0.11 -0.03 0.19 0.01 0.01 -0.00 0.02 0.02 0.03 40 1 -0.08 -0.07 -0.04 0.01 -0.01 -0.00 0.00 -0.04 -0.01 41 1 0.15 0.06 0.05 0.01 0.01 0.00 0.02 0.07 0.02 42 1 0.06 -0.15 -0.10 0.01 -0.01 0.00 0.00 -0.03 -0.01 43 1 -0.03 0.14 0.02 0.10 -0.04 -0.15 0.01 -0.04 -0.03 44 1 -0.13 0.23 0.12 0.00 -0.00 0.00 0.01 0.02 0.02 45 1 -0.02 0.02 0.01 -0.23 -0.10 -0.04 -0.04 -0.03 -0.00 46 1 0.00 0.03 -0.00 0.06 0.00 -0.19 -0.01 -0.02 -0.02 47 1 -0.00 -0.03 0.00 -0.14 -0.03 0.20 -0.03 0.00 0.03 48 1 0.02 -0.02 -0.01 0.18 0.04 0.04 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 239.3367 244.9857 278.0273 Red. masses -- 6.6163 4.6258 7.1134 Frc consts -- 0.2233 0.1636 0.3240 IR Inten -- 0.4905 0.9853 2.0932 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.11 -0.07 0.12 0.12 0.03 -0.07 2 9 0.05 -0.27 -0.05 0.02 0.01 -0.09 -0.07 -0.00 0.02 3 9 0.05 -0.21 -0.06 -0.09 -0.01 0.04 -0.02 -0.02 0.00 4 8 -0.00 -0.04 -0.02 0.04 0.00 0.04 -0.06 0.21 -0.05 5 7 -0.01 0.00 -0.03 0.05 0.06 -0.01 0.01 0.04 0.04 6 7 -0.00 0.01 -0.00 -0.02 -0.17 0.04 0.13 -0.19 -0.10 7 7 -0.01 0.02 -0.01 0.01 0.08 -0.02 0.00 0.02 0.02 8 7 -0.01 -0.00 0.01 -0.03 -0.02 0.00 -0.02 0.01 -0.03 9 7 -0.01 -0.01 -0.00 -0.01 0.04 -0.03 -0.16 0.05 0.11 10 6 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.04 0.04 -0.04 11 6 0.00 -0.01 0.00 -0.02 -0.05 0.04 0.10 0.01 -0.04 12 6 -0.00 0.00 -0.02 0.02 0.04 -0.01 -0.00 0.00 0.01 13 6 -0.01 0.05 0.02 -0.01 0.02 -0.06 0.02 -0.02 0.00 14 6 0.03 -0.00 -0.01 -0.06 0.12 -0.10 0.11 -0.14 0.09 15 6 -0.00 0.00 0.00 -0.00 -0.16 0.09 0.11 -0.06 -0.07 16 6 -0.03 0.16 0.05 -0.02 0.01 -0.07 -0.01 -0.00 -0.00 17 6 0.01 0.01 0.01 -0.05 -0.01 -0.06 -0.01 -0.00 0.01 18 6 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.07 -0.08 -0.06 19 6 -0.08 0.46 0.11 -0.02 -0.02 -0.04 -0.01 0.02 -0.01 20 6 0.02 -0.03 -0.00 -0.07 -0.03 -0.04 -0.02 0.02 0.01 21 6 -0.01 -0.02 -0.02 0.03 0.01 -0.00 0.00 0.05 0.01 22 6 0.01 -0.00 -0.00 0.05 0.13 0.03 0.10 -0.01 -0.05 23 6 -0.02 0.16 0.04 -0.07 -0.02 -0.02 -0.02 0.01 -0.00 24 6 -0.00 -0.00 -0.01 -0.03 0.05 -0.03 -0.01 0.09 0.03 25 6 -0.01 0.02 0.01 -0.04 0.03 -0.01 -0.02 -0.01 -0.03 26 6 -0.01 -0.01 -0.00 -0.04 0.03 -0.01 -0.06 0.12 0.10 27 6 -0.00 -0.00 -0.01 0.01 0.05 -0.03 -0.09 0.13 0.06 28 6 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.04 0.05 29 6 -0.00 0.00 0.00 0.05 -0.00 -0.00 -0.09 -0.03 0.01 30 6 -0.01 0.00 0.01 0.04 -0.04 0.02 -0.10 -0.19 0.00 31 6 -0.01 0.00 0.01 0.04 -0.03 0.02 -0.13 -0.18 0.02 32 1 0.01 -0.03 -0.01 -0.06 -0.09 -0.01 0.09 0.08 0.00 33 1 -0.00 0.00 -0.00 0.04 -0.01 -0.04 -0.01 -0.01 0.07 34 1 -0.02 0.00 -0.02 0.03 0.08 0.01 -0.05 -0.03 -0.02 35 1 -0.14 0.11 -0.09 -0.35 0.41 -0.20 0.17 -0.28 0.06 36 1 -0.00 -0.18 0.12 -0.14 -0.05 0.12 0.14 -0.20 0.06 37 1 0.24 0.07 -0.05 0.26 0.16 -0.35 0.09 -0.10 0.26 38 1 0.00 -0.04 -0.04 0.02 -0.01 0.01 -0.14 0.21 0.08 39 1 0.03 -0.11 -0.01 -0.08 -0.00 -0.09 -0.02 0.01 0.01 40 1 -0.10 0.53 0.12 0.01 -0.02 -0.01 -0.01 0.03 0.00 41 1 0.07 -0.28 -0.06 -0.08 -0.04 -0.04 -0.01 0.04 0.01 42 1 -0.00 -0.03 -0.02 0.07 -0.01 0.00 0.00 0.08 0.03 43 1 0.01 -0.00 -0.01 0.07 0.27 0.01 0.09 0.09 -0.05 44 1 -0.01 0.04 0.03 -0.09 0.02 -0.00 -0.03 -0.04 -0.06 45 1 -0.02 -0.01 -0.00 -0.07 0.03 -0.01 -0.11 0.19 0.13 46 1 -0.00 -0.01 -0.01 0.03 0.08 -0.06 -0.13 0.18 0.12 47 1 -0.01 -0.00 0.01 -0.03 -0.05 0.05 -0.03 -0.03 0.01 48 1 0.01 0.00 0.00 0.09 -0.01 -0.00 -0.04 -0.03 0.01 22 23 24 A A A Frequencies -- 285.0093 291.0170 299.2510 Red. masses -- 6.5246 4.3867 8.3846 Frc consts -- 0.3123 0.2189 0.4424 IR Inten -- 1.1495 0.8655 5.6209 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.09 -0.02 -0.11 -0.09 0.00 -0.01 -0.01 -0.16 2 9 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.10 -0.01 -0.05 3 9 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.12 -0.03 0.09 4 8 -0.07 0.14 -0.07 -0.04 0.13 0.01 0.32 -0.24 0.25 5 7 -0.02 -0.02 -0.00 0.04 0.08 0.04 0.09 0.13 -0.00 6 7 0.06 0.09 0.01 -0.04 -0.11 0.00 0.08 0.06 -0.08 7 7 -0.01 -0.03 -0.00 0.01 0.07 0.02 0.01 0.15 -0.02 8 7 0.01 0.01 -0.01 -0.04 0.01 -0.03 -0.07 -0.02 0.01 9 7 -0.06 -0.16 0.02 0.10 0.01 -0.06 -0.05 -0.05 0.04 10 6 0.03 0.02 -0.04 0.00 0.01 -0.01 0.02 -0.04 0.11 11 6 0.07 0.00 -0.03 -0.01 -0.05 -0.02 0.03 -0.02 0.02 12 6 -0.00 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.07 0.06 13 6 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.02 14 6 -0.08 -0.04 -0.01 0.20 -0.18 0.09 0.13 -0.04 0.03 15 6 0.08 -0.04 -0.03 -0.04 -0.09 0.01 0.06 0.04 -0.11 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.06 17 6 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.00 -0.02 18 6 0.03 0.15 0.04 -0.06 0.00 0.01 0.03 0.05 -0.01 19 6 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.05 20 6 -0.01 0.02 0.00 0.00 0.01 0.01 -0.06 -0.03 -0.02 21 6 -0.01 0.00 -0.00 0.01 0.07 0.02 0.05 0.04 0.01 22 6 0.02 0.31 0.06 -0.12 0.10 0.03 -0.03 0.07 -0.02 23 6 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.08 -0.02 -0.03 24 6 0.04 -0.09 0.00 -0.02 -0.01 -0.02 0.04 -0.02 0.04 25 6 0.01 -0.01 -0.01 -0.04 0.01 -0.03 -0.09 0.06 0.00 26 6 0.04 -0.20 -0.02 0.01 -0.02 -0.06 0.04 -0.05 0.03 27 6 -0.02 -0.20 -0.03 0.05 -0.02 -0.03 -0.02 -0.06 0.03 28 6 -0.02 0.00 0.02 0.02 0.01 -0.03 0.00 -0.00 0.00 29 6 -0.07 -0.03 0.01 0.06 0.01 -0.01 -0.06 -0.02 0.01 30 6 -0.11 0.17 0.08 0.08 0.06 -0.02 -0.07 0.03 0.01 31 6 -0.13 0.14 0.08 0.10 0.06 -0.02 -0.09 0.03 0.01 32 1 0.06 0.06 -0.00 -0.06 -0.02 -0.05 0.13 -0.11 0.06 33 1 -0.01 -0.00 0.02 0.00 -0.02 0.05 0.02 -0.01 0.09 34 1 -0.02 -0.05 -0.03 -0.04 0.03 0.01 -0.07 0.16 0.07 35 1 -0.07 -0.14 -0.06 0.20 -0.17 0.09 0.17 -0.04 0.07 36 1 -0.12 0.08 0.04 0.27 -0.46 0.03 0.17 -0.12 -0.04 37 1 -0.20 -0.08 -0.01 0.39 -0.05 0.28 0.17 0.00 0.11 38 1 -0.12 0.15 0.04 -0.09 0.13 0.08 0.34 -0.27 -0.04 39 1 -0.01 0.00 0.01 0.00 0.01 0.01 -0.06 -0.00 -0.06 40 1 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 41 1 -0.00 0.03 0.00 0.00 0.01 0.01 -0.04 -0.03 -0.03 42 1 -0.02 0.01 -0.00 0.03 0.10 0.04 0.10 0.01 0.02 43 1 0.00 0.42 0.07 -0.16 0.20 0.06 -0.07 0.08 0.01 44 1 0.03 -0.01 -0.01 -0.08 -0.03 -0.07 -0.17 0.05 0.00 45 1 0.06 -0.34 -0.07 0.02 -0.05 -0.07 0.05 -0.08 0.02 46 1 -0.03 -0.31 -0.01 0.07 -0.02 -0.08 -0.05 -0.10 0.08 47 1 0.01 0.02 -0.02 0.00 -0.01 0.00 0.03 0.02 -0.04 48 1 -0.07 -0.04 0.00 0.05 0.01 -0.02 -0.08 -0.03 0.00 25 26 27 A A A Frequencies -- 318.4983 341.2498 369.2333 Red. masses -- 8.9891 8.0204 5.3344 Frc consts -- 0.5373 0.5503 0.4285 IR Inten -- 0.4158 12.1511 4.2811 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.02 -0.05 -0.00 0.02 -0.02 -0.00 -0.04 -0.03 2 9 0.32 0.08 -0.06 0.28 0.08 -0.06 0.04 -0.04 -0.01 3 9 0.04 0.05 -0.20 -0.03 0.02 -0.22 -0.08 0.10 -0.11 4 8 -0.19 -0.31 -0.11 -0.05 0.20 0.28 0.09 0.01 -0.01 5 7 -0.02 0.13 0.22 0.08 -0.04 -0.18 -0.11 -0.12 -0.04 6 7 0.04 -0.04 -0.04 -0.00 0.04 -0.01 0.02 -0.07 -0.02 7 7 0.03 0.03 0.17 0.00 0.06 -0.16 -0.04 -0.14 -0.01 8 7 -0.09 0.06 -0.09 0.05 -0.07 0.07 0.06 0.03 0.02 9 7 -0.03 -0.01 0.03 -0.00 -0.00 0.01 0.00 0.00 0.00 10 6 -0.11 -0.05 0.04 -0.08 -0.06 0.12 0.06 0.09 0.01 11 6 -0.01 -0.04 0.02 -0.01 -0.05 0.03 -0.01 0.08 0.02 12 6 -0.00 0.06 0.04 -0.03 -0.04 0.03 0.13 0.07 -0.01 13 6 -0.08 -0.02 0.00 -0.06 -0.08 -0.00 -0.03 0.23 0.07 14 6 0.06 0.01 -0.01 -0.01 -0.04 0.02 0.07 0.04 0.08 15 6 0.03 -0.02 -0.04 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 -0.02 -0.01 0.02 -0.05 -0.04 0.01 -0.03 0.09 0.03 17 6 -0.02 -0.01 -0.00 -0.05 -0.04 0.01 -0.07 0.14 0.08 18 6 0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 19 6 -0.05 -0.05 0.07 -0.10 -0.02 0.10 -0.05 -0.05 0.03 20 6 -0.01 0.01 0.04 -0.07 0.02 0.09 -0.02 -0.21 0.03 21 6 -0.09 0.18 0.10 0.12 -0.13 -0.08 -0.07 -0.07 -0.03 22 6 0.01 0.07 -0.00 0.00 -0.03 -0.01 -0.03 0.07 0.01 23 6 -0.01 -0.01 0.03 -0.08 -0.00 0.06 -0.07 -0.13 0.01 24 6 0.03 -0.00 0.03 0.01 -0.00 0.02 0.00 -0.00 -0.00 25 6 -0.02 -0.03 -0.04 -0.03 0.06 0.02 0.08 -0.01 0.03 26 6 0.03 -0.01 0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 27 6 -0.01 -0.01 0.04 -0.00 -0.01 0.02 -0.00 0.01 0.00 28 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 29 6 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 30 6 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 31 6 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 32 1 0.06 -0.13 0.04 0.05 -0.10 0.05 -0.03 0.12 0.02 33 1 0.02 0.07 -0.15 -0.01 -0.15 0.01 0.10 0.27 -0.18 34 1 0.19 0.04 0.10 -0.11 0.19 0.10 0.33 0.03 0.05 35 1 0.06 0.06 0.02 0.07 -0.08 0.06 0.07 0.05 0.08 36 1 0.08 -0.04 -0.05 0.01 0.04 -0.05 0.10 -0.08 0.05 37 1 0.10 0.02 -0.03 -0.10 -0.07 0.03 0.16 0.09 0.15 38 1 -0.02 -0.28 -0.16 -0.27 0.15 0.26 0.16 0.02 -0.03 39 1 -0.02 -0.04 -0.01 -0.07 -0.03 -0.00 -0.12 0.21 0.06 40 1 -0.06 -0.06 0.05 -0.09 0.00 0.12 0.00 -0.07 0.07 41 1 -0.06 0.01 0.05 -0.11 0.04 0.11 0.01 -0.35 -0.01 42 1 -0.14 0.31 0.13 0.20 -0.25 -0.10 -0.13 -0.08 -0.06 43 1 -0.01 0.13 0.01 0.01 -0.06 -0.02 -0.05 0.14 0.02 44 1 0.00 -0.15 -0.15 -0.10 0.14 0.11 0.17 0.04 0.07 45 1 0.04 -0.01 0.03 0.03 0.00 0.02 -0.00 -0.01 -0.00 46 1 -0.03 -0.03 0.07 -0.01 -0.02 0.03 -0.00 0.02 0.00 47 1 0.03 0.01 -0.03 0.02 0.01 -0.01 -0.00 0.01 0.00 48 1 -0.05 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 398.7714 406.7511 409.2146 Red. masses -- 6.5534 3.0363 4.7582 Frc consts -- 0.6140 0.2960 0.4695 IR Inten -- 0.5226 0.2591 5.9074 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 0.04 0.07 -0.02 -0.01 -0.01 -0.06 -0.06 -0.06 2 9 -0.02 -0.00 0.05 -0.00 0.00 0.00 -0.01 0.01 -0.01 3 9 -0.08 0.00 -0.21 -0.00 -0.01 -0.02 -0.02 -0.07 -0.04 4 8 0.26 0.06 -0.05 0.02 0.00 -0.01 0.03 0.01 -0.01 5 7 -0.02 0.04 0.08 -0.00 -0.00 0.00 -0.02 -0.04 0.01 6 7 0.02 0.07 0.07 0.01 -0.02 -0.00 0.05 -0.10 -0.03 7 7 0.00 0.02 0.07 0.00 -0.01 0.00 0.01 -0.06 0.01 8 7 -0.04 0.04 -0.04 0.00 -0.00 0.00 0.03 -0.01 0.01 9 7 -0.01 -0.01 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 10 6 0.15 0.02 -0.11 0.01 0.01 -0.01 0.03 0.05 0.00 11 6 0.09 -0.03 -0.13 0.01 0.03 0.02 0.02 0.16 0.12 12 6 0.05 0.02 -0.03 0.01 0.01 -0.01 0.05 0.04 -0.03 13 6 0.08 -0.08 -0.01 0.01 -0.03 -0.01 0.05 -0.15 -0.03 14 6 -0.07 -0.12 -0.11 -0.00 0.04 0.02 0.01 0.22 0.16 15 6 0.03 -0.03 0.01 0.00 0.01 0.00 0.03 0.05 0.01 16 6 0.03 -0.04 0.01 0.01 -0.02 -0.00 0.02 -0.07 -0.03 17 6 -0.05 -0.11 0.04 0.00 -0.04 -0.01 0.03 -0.19 -0.03 18 6 0.02 0.02 0.06 0.00 -0.01 0.00 0.00 -0.03 0.00 19 6 -0.04 -0.02 0.09 -0.00 0.00 0.01 -0.01 0.01 0.00 20 6 -0.10 0.02 0.15 -0.01 0.03 0.02 -0.04 0.15 0.05 21 6 -0.04 0.09 0.04 -0.00 -0.00 0.00 -0.01 -0.03 0.01 22 6 0.03 -0.12 0.05 -0.01 0.00 0.01 -0.07 0.08 0.02 23 6 -0.14 0.00 0.10 -0.01 0.02 0.01 -0.05 0.11 0.03 24 6 -0.04 0.04 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 25 6 -0.01 -0.01 -0.02 0.01 -0.01 0.00 0.04 -0.03 0.01 26 6 -0.06 0.01 -0.05 0.02 -0.19 -0.07 -0.04 0.07 0.00 27 6 -0.00 -0.01 -0.08 -0.03 0.20 0.06 0.01 -0.05 -0.05 28 6 -0.03 -0.04 -0.01 -0.03 0.20 0.07 -0.01 -0.05 -0.02 29 6 0.03 0.01 -0.03 0.03 -0.19 -0.07 0.00 0.07 0.01 30 6 0.00 0.02 0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 31 6 0.02 0.02 0.05 0.01 -0.01 -0.00 0.02 -0.02 0.01 32 1 0.03 0.02 -0.15 0.00 0.04 0.02 0.02 0.22 0.16 33 1 0.03 0.08 -0.00 0.01 0.01 -0.02 0.05 0.11 -0.16 34 1 0.07 -0.09 -0.07 0.02 -0.00 -0.01 0.19 0.02 0.02 35 1 -0.13 -0.25 -0.24 0.00 0.04 0.03 0.03 0.26 0.20 36 1 -0.14 -0.07 0.03 -0.00 0.04 0.02 0.02 0.24 0.12 37 1 -0.13 -0.14 -0.09 -0.01 0.04 0.02 0.01 0.21 0.12 38 1 0.24 0.05 -0.03 0.01 -0.00 -0.02 -0.01 -0.01 -0.06 39 1 -0.12 -0.12 -0.03 0.00 -0.06 -0.02 0.03 -0.30 -0.07 40 1 0.06 -0.02 0.19 0.01 -0.01 0.01 0.02 -0.03 0.01 41 1 -0.13 0.07 0.17 -0.02 0.05 0.02 -0.05 0.25 0.07 42 1 -0.07 0.16 0.06 -0.00 -0.00 0.00 -0.02 -0.03 -0.00 43 1 0.03 -0.21 0.05 -0.02 0.06 0.01 -0.11 0.16 0.06 44 1 -0.00 -0.06 -0.08 0.01 -0.01 0.00 0.07 -0.02 0.02 45 1 -0.11 0.01 -0.05 0.05 -0.43 -0.16 -0.07 0.14 0.03 46 1 0.02 -0.03 -0.13 -0.06 0.41 0.13 0.02 -0.09 -0.08 47 1 -0.05 -0.09 0.02 -0.07 0.41 0.14 -0.01 -0.12 -0.02 48 1 0.07 0.01 -0.03 0.07 -0.42 -0.15 0.00 0.16 0.04 31 32 33 A A A Frequencies -- 427.9448 444.5633 472.5974 Red. masses -- 2.4680 5.8686 5.1849 Frc consts -- 0.2663 0.6834 0.6823 IR Inten -- 3.3381 0.1493 0.6165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 0.00 -0.08 0.00 -0.03 0.02 0.04 -0.01 2 9 0.00 -0.00 -0.04 0.04 0.02 -0.03 -0.01 -0.01 0.01 3 9 -0.04 -0.04 0.06 -0.01 0.01 0.05 0.01 -0.00 -0.02 4 8 -0.06 0.04 0.08 -0.10 -0.06 0.00 0.02 0.01 -0.03 5 7 -0.05 -0.02 0.02 0.02 0.00 -0.03 -0.00 -0.00 -0.00 6 7 -0.00 0.04 0.01 0.22 -0.07 0.10 -0.05 -0.11 -0.07 7 7 -0.02 -0.03 0.02 0.00 0.01 -0.03 0.00 -0.01 -0.00 8 7 0.01 0.04 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.00 9 7 0.00 -0.01 -0.00 -0.05 -0.04 -0.04 0.04 -0.11 -0.03 10 6 0.00 -0.03 0.08 -0.02 -0.02 0.05 0.00 0.02 -0.02 11 6 0.02 -0.08 -0.01 0.12 0.04 0.00 -0.06 0.01 0.05 12 6 0.18 0.10 -0.01 -0.05 -0.02 0.05 -0.02 -0.00 -0.01 13 6 0.00 -0.02 0.02 -0.02 0.02 0.02 0.00 0.03 -0.01 14 6 -0.00 -0.06 -0.04 -0.01 0.02 0.03 0.02 0.05 0.04 15 6 0.01 -0.03 -0.01 0.14 0.01 -0.03 -0.03 -0.07 -0.00 16 6 -0.02 -0.01 -0.02 -0.02 0.01 -0.01 0.01 0.03 0.00 17 6 0.03 -0.04 0.01 -0.00 0.10 0.02 0.00 -0.04 -0.02 18 6 -0.00 0.02 0.01 0.12 0.00 0.17 -0.06 0.05 -0.05 19 6 -0.01 0.01 -0.06 -0.01 0.02 -0.03 0.01 -0.02 0.01 20 6 0.02 0.05 -0.04 0.03 -0.05 -0.05 -0.01 0.02 0.02 21 6 -0.05 0.02 -0.00 0.02 -0.02 -0.01 0.00 -0.01 -0.00 22 6 0.01 -0.06 -0.00 0.02 -0.10 0.17 0.02 -0.12 -0.09 23 6 -0.01 0.04 -0.05 0.02 -0.04 -0.05 -0.00 0.02 0.03 24 6 -0.00 0.02 0.00 -0.05 0.15 -0.11 -0.04 0.27 0.15 25 6 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 26 6 -0.00 -0.01 -0.01 -0.11 0.01 -0.12 0.03 0.02 0.05 27 6 -0.00 0.00 -0.00 -0.02 0.05 -0.18 0.00 0.01 0.08 28 6 -0.00 -0.01 -0.00 -0.06 -0.07 -0.02 0.05 -0.17 -0.06 29 6 0.00 -0.02 -0.01 0.06 -0.03 -0.11 0.01 -0.19 -0.03 30 6 -0.00 0.01 0.00 -0.01 0.04 0.04 -0.01 0.09 0.02 31 6 -0.00 0.02 0.01 0.02 0.06 0.16 -0.06 0.29 0.04 32 1 0.03 -0.10 -0.01 0.20 0.01 0.06 -0.09 0.03 0.03 33 1 0.19 0.28 -0.46 -0.05 -0.07 0.17 -0.02 -0.02 0.04 34 1 0.58 0.20 0.21 -0.18 0.01 0.01 -0.06 -0.03 -0.04 35 1 -0.00 -0.07 -0.04 -0.04 -0.06 -0.04 0.04 0.12 0.10 36 1 -0.01 -0.03 -0.04 -0.05 0.09 0.11 0.06 -0.00 -0.03 37 1 -0.02 -0.08 -0.06 -0.07 -0.00 0.03 0.08 0.06 0.02 38 1 -0.15 0.02 0.09 -0.09 -0.06 -0.03 0.02 0.01 -0.02 39 1 0.06 -0.08 0.02 -0.00 0.17 0.05 0.00 -0.10 -0.04 40 1 -0.04 -0.01 -0.10 -0.05 0.08 -0.05 0.04 -0.09 0.01 41 1 0.08 0.07 -0.05 0.06 -0.06 -0.06 -0.03 0.00 0.03 42 1 -0.09 0.05 -0.00 0.04 -0.05 -0.02 0.00 -0.01 -0.00 43 1 0.02 -0.10 -0.00 -0.11 -0.13 0.28 0.07 -0.11 -0.13 44 1 0.07 0.00 -0.01 -0.03 0.02 0.02 0.01 -0.00 0.01 45 1 -0.00 -0.03 -0.01 -0.22 -0.09 -0.15 0.10 -0.16 -0.01 46 1 0.00 -0.01 -0.01 0.03 0.00 -0.27 0.02 -0.18 0.03 47 1 -0.00 -0.02 -0.00 -0.09 -0.19 0.01 0.10 -0.43 -0.17 48 1 0.01 -0.04 -0.02 0.20 -0.11 -0.13 0.01 -0.46 -0.12 34 35 36 A A A Frequencies -- 483.0625 522.5752 533.4829 Red. masses -- 3.1588 5.4771 6.2948 Frc consts -- 0.4343 0.8813 1.0555 IR Inten -- 9.6014 7.3433 29.5375 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.03 0.02 2 9 0.02 -0.04 -0.01 -0.17 -0.02 -0.10 0.11 -0.04 0.25 3 9 0.01 -0.02 0.00 0.24 0.05 -0.01 0.03 0.00 0.01 4 8 -0.01 -0.02 -0.00 0.00 0.01 0.11 0.13 0.03 0.12 5 7 0.00 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.04 -0.03 0.04 0.03 -0.07 0.03 7 7 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.01 -0.00 0.04 8 7 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 9 7 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.02 -0.00 10 6 -0.01 0.03 0.01 -0.12 -0.03 -0.02 -0.15 -0.00 -0.11 11 6 -0.01 0.01 -0.05 -0.05 0.00 -0.02 -0.07 0.08 -0.09 12 6 -0.02 -0.00 0.05 0.03 -0.00 -0.09 -0.02 -0.04 -0.16 13 6 -0.05 0.20 0.05 -0.07 0.03 -0.14 -0.17 -0.03 -0.01 14 6 0.01 -0.05 -0.03 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 15 6 -0.00 0.01 -0.01 -0.02 0.05 -0.00 -0.05 0.13 -0.00 16 6 -0.05 0.21 0.05 -0.04 0.02 -0.08 -0.02 -0.05 0.19 17 6 0.03 -0.18 -0.04 -0.01 0.04 -0.17 -0.12 -0.02 -0.05 18 6 0.02 -0.01 0.02 0.04 -0.02 0.04 0.03 -0.05 0.02 19 6 0.02 -0.15 -0.03 -0.04 -0.05 0.19 0.02 0.02 -0.06 20 6 -0.01 0.09 0.01 -0.04 -0.03 0.10 -0.08 0.04 -0.23 21 6 0.00 -0.03 -0.02 -0.01 0.01 0.01 -0.00 0.02 0.02 22 6 0.01 0.01 0.03 0.02 0.01 0.05 0.02 0.04 0.04 23 6 -0.02 0.11 0.02 0.12 -0.02 0.21 0.06 0.04 -0.13 24 6 0.00 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.03 -0.01 25 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.03 -0.01 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.02 28 6 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.03 0.01 -0.02 -0.02 30 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 31 6 0.00 -0.02 0.01 -0.01 -0.01 0.04 -0.01 0.03 0.04 32 1 -0.00 -0.01 -0.06 -0.02 -0.03 -0.00 -0.05 0.06 -0.09 33 1 -0.03 -0.02 0.16 0.07 0.02 -0.46 0.02 -0.07 -0.47 34 1 -0.13 -0.02 -0.00 0.33 0.08 0.07 0.24 -0.01 -0.04 35 1 0.01 -0.10 -0.06 0.02 -0.01 0.01 0.01 -0.11 -0.06 36 1 0.01 -0.10 -0.01 0.01 -0.03 -0.05 0.00 -0.09 -0.04 37 1 0.02 -0.02 0.04 0.00 -0.00 0.01 -0.01 0.02 0.11 38 1 -0.11 -0.06 -0.13 -0.11 -0.02 0.02 0.17 0.03 0.07 39 1 0.11 -0.56 -0.12 -0.07 0.03 -0.23 0.01 -0.01 0.07 40 1 0.09 -0.56 -0.14 0.04 -0.07 0.25 -0.20 0.02 -0.26 41 1 0.01 -0.01 -0.01 -0.35 -0.11 0.19 -0.07 0.05 -0.23 42 1 -0.00 -0.05 -0.03 -0.02 0.03 0.02 0.00 0.05 0.04 43 1 0.00 0.01 0.04 -0.02 0.04 0.08 -0.01 0.13 0.07 44 1 0.01 0.03 0.03 0.02 -0.02 -0.02 0.02 -0.04 -0.03 45 1 -0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 -0.01 46 1 -0.00 0.01 -0.02 0.00 0.01 -0.03 -0.00 0.02 -0.01 47 1 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.02 -0.04 -0.02 48 1 0.02 0.03 -0.00 0.04 0.01 -0.02 0.03 -0.03 -0.03 37 38 39 A A A Frequencies -- 541.0711 569.6224 572.4149 Red. masses -- 8.7914 4.8793 6.9331 Frc consts -- 1.5164 0.9328 1.3384 IR Inten -- 11.1937 11.7578 2.9115 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.05 -0.13 0.01 -0.05 0.08 -0.00 0.01 -0.02 2 9 -0.00 -0.00 0.00 -0.00 0.03 -0.08 -0.00 -0.01 0.02 3 9 0.01 0.00 0.00 -0.01 -0.01 0.03 -0.01 0.00 -0.01 4 8 0.00 -0.00 0.01 -0.01 -0.05 0.02 -0.00 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 7 0.04 -0.00 0.02 -0.01 -0.01 -0.04 -0.03 0.03 -0.01 7 7 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.01 0.01 8 7 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 9 7 0.28 0.10 -0.15 0.03 -0.09 -0.05 -0.09 0.01 -0.12 10 6 -0.01 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.02 -0.01 11 6 0.02 0.01 -0.02 0.05 0.11 -0.14 -0.04 -0.06 0.07 12 6 -0.00 -0.00 -0.00 0.00 0.04 0.06 0.00 -0.02 -0.02 13 6 -0.01 0.00 -0.00 0.01 -0.03 0.03 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.06 -0.07 0.00 0.02 0.02 15 6 0.02 0.03 -0.03 -0.03 0.18 -0.01 -0.00 -0.07 0.00 16 6 -0.01 0.00 0.00 -0.04 -0.07 -0.05 0.02 0.03 0.01 17 6 -0.00 0.00 -0.01 0.06 -0.00 0.05 -0.01 -0.00 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.11 -0.05 -0.01 0.02 -0.01 19 6 -0.00 -0.00 0.00 -0.06 0.01 0.01 0.03 -0.00 -0.01 20 6 -0.00 0.00 -0.00 0.06 0.00 0.05 -0.01 -0.00 -0.01 21 6 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 22 6 0.06 0.00 0.13 -0.03 0.09 -0.03 -0.01 -0.00 -0.02 23 6 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 24 6 -0.24 -0.08 0.11 0.01 -0.11 -0.02 0.08 -0.05 0.10 25 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 26 6 -0.26 -0.04 0.00 -0.02 0.07 0.04 0.06 -0.02 0.10 27 6 -0.16 -0.08 0.15 -0.02 0.08 0.05 0.08 -0.00 0.08 28 6 -0.26 -0.02 -0.03 -0.02 -0.06 -0.03 -0.12 0.04 -0.18 29 6 -0.12 -0.07 0.16 -0.00 -0.06 -0.02 -0.07 0.06 -0.23 30 6 0.08 0.03 -0.05 0.03 -0.18 -0.07 -0.08 0.00 -0.15 31 6 0.29 0.05 -0.07 -0.02 0.27 0.12 0.23 -0.08 0.48 32 1 0.04 0.00 -0.00 0.06 0.06 -0.16 -0.05 -0.03 0.07 33 1 0.00 -0.00 -0.02 -0.00 0.05 0.10 0.00 -0.02 -0.01 34 1 0.01 0.00 0.00 -0.03 0.04 0.05 -0.00 -0.02 -0.02 35 1 -0.01 -0.04 -0.03 -0.03 -0.29 -0.21 0.02 0.14 0.10 36 1 -0.01 0.00 0.01 -0.05 -0.10 0.04 0.03 0.04 -0.04 37 1 -0.02 -0.01 0.01 -0.07 -0.01 0.14 0.04 -0.00 -0.07 38 1 -0.01 -0.01 -0.01 -0.06 -0.07 -0.14 0.05 0.04 0.08 39 1 -0.00 -0.00 -0.01 0.05 0.02 0.05 -0.02 -0.01 -0.01 40 1 -0.01 -0.01 -0.00 -0.07 0.08 0.03 0.05 -0.03 -0.00 41 1 -0.01 -0.00 -0.00 0.10 0.01 0.04 -0.01 -0.00 -0.01 42 1 0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 0.02 0.01 43 1 0.04 0.02 0.14 -0.00 0.21 -0.05 0.01 -0.06 -0.04 44 1 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.00 -0.01 45 1 -0.17 -0.05 0.00 -0.04 0.35 0.14 0.24 0.08 0.14 46 1 -0.12 -0.05 0.08 -0.06 0.34 0.14 -0.03 -0.02 0.26 47 1 -0.37 -0.10 0.14 -0.05 0.17 0.05 -0.03 0.17 -0.32 48 1 -0.33 -0.09 0.14 -0.06 0.16 0.05 -0.24 0.09 -0.22 40 41 42 A A A Frequencies -- 579.5623 598.0893 616.0189 Red. masses -- 3.9299 2.3750 5.1741 Frc consts -- 0.7777 0.5005 1.1568 IR Inten -- 14.9590 38.2964 7.2595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.03 -0.08 0.01 0.01 -0.02 -0.05 -0.04 0.10 2 9 -0.01 -0.03 0.06 0.03 0.02 -0.09 0.01 -0.05 -0.02 3 9 -0.01 0.01 -0.03 -0.00 -0.01 0.06 -0.01 0.05 0.01 4 8 -0.01 0.04 -0.02 0.05 0.03 -0.04 0.01 0.03 0.04 5 7 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 6 7 0.00 0.06 0.06 -0.00 -0.01 0.02 0.04 0.03 -0.13 7 7 0.00 0.02 0.02 0.01 0.02 0.03 0.02 0.05 0.05 8 7 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.03 9 7 0.01 -0.08 -0.00 -0.01 -0.00 0.00 0.04 0.01 -0.01 10 6 0.02 -0.05 -0.01 -0.01 -0.01 -0.05 0.02 -0.11 -0.02 11 6 -0.03 -0.12 0.13 -0.03 -0.01 0.02 0.17 -0.03 0.06 12 6 0.00 -0.04 -0.04 -0.02 -0.05 -0.10 -0.01 -0.09 -0.10 13 6 0.02 0.02 -0.03 -0.05 -0.02 0.06 0.02 -0.06 -0.01 14 6 0.00 0.04 0.05 -0.00 0.01 0.01 0.01 0.04 0.04 15 6 0.02 -0.13 0.02 -0.02 -0.01 0.01 0.11 0.09 -0.02 16 6 0.05 0.09 0.03 -0.14 0.03 -0.00 -0.05 0.29 0.06 17 6 -0.04 0.00 -0.03 0.09 -0.02 0.07 0.01 -0.01 0.01 18 6 0.01 0.02 0.04 0.00 0.00 0.01 -0.01 -0.02 -0.08 19 6 0.07 -0.01 -0.01 -0.13 -0.04 0.02 0.00 0.00 -0.00 20 6 -0.05 -0.01 -0.03 0.10 0.01 0.05 -0.00 0.05 0.02 21 6 -0.00 0.02 0.01 0.01 0.02 0.02 0.01 0.05 0.03 22 6 0.01 -0.00 0.05 0.01 -0.00 0.02 -0.06 0.01 -0.09 23 6 -0.01 -0.02 -0.00 0.01 0.00 -0.01 0.04 -0.25 -0.06 24 6 0.01 -0.13 -0.08 0.00 0.00 -0.01 -0.02 0.00 0.02 25 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 26 6 -0.01 0.04 -0.02 0.01 0.00 -0.01 -0.05 -0.01 0.04 27 6 -0.02 0.05 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.03 28 6 0.04 -0.01 0.03 0.01 0.00 0.00 -0.06 -0.02 0.00 29 6 0.02 -0.02 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.01 30 6 0.04 -0.19 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 31 6 -0.08 0.22 0.01 -0.01 -0.00 0.00 0.02 0.01 -0.04 32 1 -0.04 -0.08 0.15 -0.05 0.01 0.01 0.23 -0.02 0.11 33 1 0.00 -0.04 -0.06 -0.02 -0.05 -0.09 -0.00 -0.08 -0.23 34 1 0.03 -0.04 -0.03 -0.00 -0.09 -0.12 0.09 -0.07 -0.05 35 1 0.01 0.26 0.17 0.01 0.06 0.05 -0.07 0.03 -0.03 36 1 0.03 0.11 -0.04 0.01 0.01 -0.02 -0.08 0.25 0.17 37 1 0.04 -0.02 -0.17 0.01 0.01 -0.02 -0.11 -0.05 -0.13 38 1 0.03 0.07 0.14 0.67 0.22 0.45 -0.36 -0.06 -0.09 39 1 -0.05 -0.01 -0.05 0.17 0.01 0.16 -0.02 0.03 0.00 40 1 0.10 -0.08 -0.01 -0.19 -0.09 -0.06 0.01 -0.03 -0.01 41 1 -0.07 -0.01 -0.02 0.16 0.05 0.03 -0.05 0.38 0.09 42 1 0.00 0.05 0.02 0.03 0.06 0.05 0.05 0.14 0.08 43 1 -0.02 -0.16 0.08 -0.01 -0.01 0.03 0.01 0.11 -0.14 44 1 -0.01 -0.01 -0.02 -0.03 -0.03 -0.03 -0.01 -0.02 -0.03 45 1 -0.10 0.36 0.09 0.00 0.01 -0.01 -0.03 -0.05 0.03 46 1 -0.05 0.37 0.06 -0.00 0.01 -0.01 0.00 -0.03 0.02 47 1 -0.03 0.28 0.16 0.01 0.01 0.00 -0.07 -0.06 0.00 48 1 0.02 0.27 0.13 0.01 0.01 0.00 -0.05 -0.05 -0.01 43 44 45 A A A Frequencies -- 630.7966 635.6394 639.1269 Red. masses -- 3.5173 2.8507 2.1389 Frc consts -- 0.8246 0.6786 0.5148 IR Inten -- 9.3637 61.8202 68.8390 Atom AN X Y Z X Y Z X Y Z 1 16 -0.05 -0.01 0.10 0.00 -0.02 -0.02 0.00 0.00 0.02 2 9 -0.01 0.02 0.03 -0.03 -0.01 0.02 -0.00 -0.03 0.02 3 9 0.06 -0.02 -0.00 -0.06 -0.01 -0.04 0.02 0.03 -0.00 4 8 -0.03 -0.01 -0.00 -0.09 -0.01 0.00 -0.05 -0.03 -0.02 5 7 -0.01 -0.00 -0.01 -0.02 -0.02 -0.03 0.01 0.02 0.00 6 7 0.06 0.04 -0.12 -0.00 -0.01 0.01 0.01 0.00 -0.01 7 7 -0.00 0.01 -0.00 0.01 0.03 0.01 -0.02 -0.03 -0.04 8 7 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.03 0.00 0.03 9 7 0.04 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 10 6 0.00 -0.01 0.02 -0.00 -0.06 0.03 -0.00 0.05 0.04 11 6 0.13 0.00 0.03 -0.00 -0.08 0.03 -0.00 0.03 -0.03 12 6 0.01 0.00 -0.00 0.01 -0.02 -0.00 0.02 0.08 0.09 13 6 -0.05 0.03 -0.02 0.07 0.02 -0.02 -0.01 -0.00 -0.03 14 6 0.02 0.02 0.03 -0.01 -0.03 -0.03 0.00 -0.01 -0.01 15 6 0.13 -0.06 -0.07 -0.05 0.21 0.05 0.01 -0.04 -0.03 16 6 -0.01 -0.07 0.00 0.11 0.04 -0.02 0.01 0.04 0.01 17 6 -0.06 0.05 -0.05 0.01 0.01 -0.01 -0.03 -0.09 -0.07 18 6 -0.01 0.07 -0.04 0.03 -0.14 -0.02 -0.00 0.03 0.01 19 6 -0.01 -0.06 0.01 0.12 0.00 -0.03 0.01 0.05 0.02 20 6 -0.04 -0.08 -0.07 -0.01 -0.03 0.03 -0.06 0.08 -0.02 21 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 -0.04 -0.02 22 6 -0.04 -0.02 -0.07 -0.01 0.04 0.01 0.00 -0.01 -0.00 23 6 -0.01 0.22 0.06 -0.05 0.05 0.03 0.04 -0.16 -0.03 24 6 -0.01 -0.02 0.01 -0.01 0.03 0.00 -0.00 -0.01 -0.00 25 6 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 26 6 -0.05 -0.04 0.04 0.00 0.04 -0.01 -0.00 -0.01 -0.00 27 6 0.01 -0.02 0.02 -0.02 0.03 -0.00 0.00 -0.01 -0.00 28 6 -0.07 -0.00 0.01 0.02 -0.02 -0.01 -0.00 0.00 0.00 29 6 -0.01 0.01 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 30 6 0.00 -0.02 -0.02 -0.00 0.05 0.02 0.00 -0.01 -0.00 31 6 0.01 0.03 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.00 32 1 0.20 -0.02 0.07 0.03 -0.11 0.05 0.00 0.01 -0.04 33 1 0.00 0.02 0.01 0.01 0.01 -0.05 0.01 0.09 0.14 34 1 0.01 0.01 0.00 0.05 0.02 0.04 -0.02 0.09 0.07 35 1 -0.02 -0.02 -0.02 -0.02 0.02 -0.02 0.02 -0.08 -0.03 36 1 -0.03 0.12 0.11 -0.03 0.06 -0.02 0.01 -0.07 -0.02 37 1 -0.04 -0.02 -0.03 -0.05 -0.08 -0.14 0.01 0.02 0.08 38 1 0.51 0.14 0.38 0.49 0.16 0.49 0.65 0.16 0.40 39 1 -0.02 0.00 -0.03 -0.02 0.03 -0.02 -0.03 0.04 -0.02 40 1 -0.01 -0.23 -0.07 0.25 -0.09 0.06 -0.02 0.19 0.05 41 1 -0.07 -0.40 -0.12 0.01 -0.10 0.01 -0.18 0.35 0.06 42 1 0.01 -0.00 0.00 0.05 0.05 0.04 -0.03 -0.11 -0.06 43 1 0.05 -0.10 -0.14 -0.07 0.32 0.06 0.02 -0.06 -0.01 44 1 -0.02 -0.00 -0.01 -0.03 -0.00 -0.02 0.00 0.02 0.02 45 1 -0.05 0.01 0.06 0.01 -0.07 -0.05 -0.00 0.01 0.01 46 1 0.00 0.02 0.04 -0.00 -0.06 -0.04 -0.00 0.01 0.01 47 1 -0.09 0.05 0.04 0.04 -0.16 -0.05 -0.01 0.03 0.01 48 1 -0.05 0.06 0.02 0.03 -0.14 -0.04 -0.01 0.03 0.01 46 47 48 A A A Frequencies -- 658.5086 675.0664 686.9733 Red. masses -- 7.4529 3.7132 3.8187 Frc consts -- 1.9042 0.9970 1.0618 IR Inten -- 0.5511 38.8100 8.4977 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.00 0.02 2 9 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.00 3 9 -0.02 -0.00 -0.01 0.03 0.00 0.02 -0.09 -0.01 -0.03 4 8 -0.01 -0.00 0.00 0.05 0.03 -0.04 -0.06 -0.03 0.08 5 7 -0.00 -0.00 -0.00 0.15 0.13 0.15 0.04 0.04 0.04 6 7 0.01 -0.04 0.07 -0.01 0.05 0.00 0.03 -0.12 -0.03 7 7 0.00 0.00 0.00 -0.09 -0.05 -0.06 0.03 0.03 0.03 8 7 0.00 -0.00 0.00 0.08 0.15 0.09 0.09 0.10 0.09 9 7 0.01 -0.02 0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 0.03 -0.03 -0.03 -0.08 -0.01 -0.02 11 6 -0.04 -0.01 -0.01 0.03 -0.09 0.07 -0.04 0.08 -0.06 12 6 -0.00 -0.00 -0.00 0.05 -0.04 0.02 -0.05 -0.05 -0.11 13 6 0.02 0.01 0.00 -0.02 -0.01 0.00 0.06 -0.02 -0.01 14 6 -0.01 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.02 -0.00 15 6 -0.04 0.04 0.04 0.01 0.04 0.03 -0.02 0.03 -0.04 16 6 0.02 -0.00 -0.01 -0.05 -0.00 0.01 0.08 0.06 -0.01 17 6 0.02 -0.01 0.01 -0.02 0.01 -0.00 0.07 0.03 0.03 18 6 0.01 -0.01 0.04 0.03 -0.11 -0.02 -0.04 0.19 0.04 19 6 0.02 0.01 -0.00 -0.05 -0.02 0.01 0.10 0.01 -0.03 20 6 0.01 0.01 0.02 -0.00 -0.00 -0.03 0.06 -0.03 0.08 21 6 0.00 -0.00 0.00 -0.13 -0.10 -0.13 -0.06 -0.07 -0.06 22 6 0.02 -0.01 0.06 -0.01 0.02 -0.00 0.01 -0.04 -0.00 23 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.05 0.01 0.01 24 6 0.04 -0.02 0.07 0.00 -0.00 -0.00 -0.01 0.02 0.01 25 6 0.00 -0.00 -0.00 -0.05 -0.01 -0.04 -0.06 -0.08 -0.07 26 6 -0.15 -0.12 0.28 -0.01 0.03 0.02 0.01 -0.06 -0.03 27 6 0.36 0.05 0.03 -0.00 0.03 0.01 -0.00 -0.06 -0.01 28 6 -0.30 -0.05 -0.00 -0.00 -0.02 -0.01 0.00 0.04 0.01 29 6 0.20 0.12 -0.25 0.01 -0.02 -0.01 -0.01 0.04 0.02 30 6 -0.03 0.01 -0.06 -0.01 0.03 0.01 0.01 -0.06 -0.02 31 6 -0.15 0.06 -0.24 0.00 -0.00 -0.01 0.00 0.01 0.01 32 1 -0.06 -0.01 -0.03 0.03 -0.06 0.08 -0.01 0.04 -0.06 33 1 -0.00 -0.00 -0.01 0.07 -0.16 0.09 -0.02 -0.12 -0.27 34 1 0.00 0.00 0.00 -0.01 -0.08 -0.02 0.08 -0.02 -0.04 35 1 0.00 -0.01 -0.01 -0.03 0.10 0.04 0.02 -0.09 -0.03 36 1 0.00 -0.04 -0.04 -0.02 0.11 0.01 0.01 -0.08 -0.01 37 1 0.01 -0.00 -0.00 -0.02 -0.07 -0.17 0.00 0.07 0.16 38 1 0.01 0.00 0.01 -0.08 0.01 -0.02 0.06 -0.01 0.10 39 1 0.01 -0.00 0.00 0.00 -0.01 0.01 0.05 0.05 0.01 40 1 0.04 0.03 0.02 -0.11 -0.04 -0.05 0.22 -0.06 0.07 41 1 0.03 0.03 0.02 -0.02 -0.03 -0.03 0.13 -0.02 0.05 42 1 0.00 0.00 0.00 -0.44 -0.39 -0.41 -0.21 -0.23 -0.20 43 1 -0.07 0.02 0.13 -0.06 0.22 0.03 0.09 -0.35 -0.06 44 1 -0.00 -0.00 -0.00 -0.12 -0.12 -0.13 -0.21 -0.25 -0.22 45 1 -0.08 -0.11 0.28 -0.01 -0.03 -0.01 0.01 0.04 0.01 46 1 0.34 0.03 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.01 47 1 -0.26 -0.02 -0.06 0.01 -0.11 -0.03 -0.02 0.20 0.07 48 1 0.14 0.11 -0.25 0.02 -0.10 -0.04 -0.04 0.18 0.07 49 50 51 A A A Frequencies -- 699.9932 713.7090 720.8660 Red. masses -- 4.3419 5.6003 4.9185 Frc consts -- 1.2535 1.6808 1.5059 IR Inten -- 27.8959 6.9946 9.3490 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.00 -0.02 -0.04 -0.02 -0.01 0.06 2 9 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 3 9 0.03 0.01 0.01 0.07 0.01 0.02 -0.06 -0.00 -0.01 4 8 0.01 -0.00 -0.01 0.05 0.04 -0.09 0.00 0.01 0.02 5 7 -0.13 -0.10 -0.12 -0.03 -0.05 -0.04 0.01 -0.01 0.01 6 7 -0.02 0.08 0.02 0.01 -0.20 -0.03 0.07 0.04 -0.07 7 7 0.18 0.16 0.14 0.03 0.05 0.03 -0.02 0.00 0.00 8 7 0.13 0.09 0.11 0.01 0.03 0.01 -0.02 0.01 -0.02 9 7 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.01 10 6 0.04 0.03 0.03 0.09 -0.04 0.02 -0.06 -0.00 -0.03 11 6 0.01 0.00 0.00 0.06 -0.14 0.08 -0.06 -0.07 0.05 12 6 -0.03 0.07 0.02 0.07 0.02 0.11 -0.00 -0.10 -0.09 13 6 -0.02 0.04 0.01 -0.04 0.06 0.03 -0.05 0.34 0.06 14 6 0.00 -0.00 0.00 0.00 -0.05 -0.03 -0.00 -0.01 0.02 15 6 0.02 -0.08 -0.00 -0.06 0.30 0.12 0.06 0.01 -0.09 16 6 -0.02 -0.04 -0.00 -0.05 -0.07 -0.00 0.07 -0.27 -0.06 17 6 -0.03 -0.02 -0.01 -0.07 -0.04 -0.00 0.09 -0.08 -0.04 18 6 0.02 -0.10 -0.02 -0.06 0.20 0.02 0.04 -0.01 0.00 19 6 -0.03 0.01 0.01 -0.07 0.00 0.01 0.01 0.08 0.02 20 6 -0.03 0.02 -0.02 -0.07 0.03 -0.06 0.03 0.14 0.07 21 6 -0.00 -0.04 -0.00 0.01 0.01 -0.01 -0.00 0.02 -0.00 22 6 -0.00 0.02 0.00 0.01 -0.08 -0.03 -0.00 -0.00 0.00 23 6 0.02 -0.02 -0.01 0.04 -0.02 -0.01 0.00 -0.13 -0.02 24 6 0.00 -0.03 -0.01 -0.02 0.10 0.04 0.01 0.01 -0.01 25 6 -0.12 -0.17 -0.12 -0.04 -0.01 -0.02 -0.00 0.02 -0.00 26 6 -0.01 0.04 0.01 0.03 -0.09 -0.04 -0.02 -0.01 0.01 27 6 -0.00 0.04 0.01 0.02 -0.10 -0.02 -0.02 -0.00 -0.01 28 6 0.00 -0.03 -0.01 0.01 0.08 0.02 -0.02 -0.01 0.01 29 6 0.01 -0.02 -0.01 -0.02 0.07 0.03 -0.02 -0.00 0.00 30 6 -0.01 0.04 0.01 0.02 -0.13 -0.05 -0.00 -0.01 0.00 31 6 -0.00 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.01 -0.01 32 1 -0.00 0.01 -0.01 0.05 -0.11 0.09 0.03 -0.05 0.14 33 1 -0.07 0.22 0.08 0.02 0.13 0.28 0.01 -0.15 -0.11 34 1 -0.05 0.08 0.01 -0.06 0.01 0.05 0.02 -0.14 -0.10 35 1 0.01 -0.00 0.00 -0.08 0.08 -0.03 0.04 0.16 0.14 36 1 0.01 -0.02 -0.00 -0.07 0.18 0.06 0.05 -0.00 -0.11 37 1 0.01 0.00 0.01 -0.07 -0.17 -0.31 0.06 -0.02 -0.09 38 1 -0.09 -0.04 -0.11 -0.08 0.02 -0.04 -0.06 -0.00 -0.01 39 1 -0.03 -0.06 -0.02 -0.05 -0.11 -0.01 0.16 -0.43 -0.10 40 1 -0.07 0.07 -0.01 -0.17 0.09 -0.05 -0.01 0.47 0.15 41 1 -0.06 0.01 -0.02 -0.10 -0.02 -0.05 0.09 -0.07 0.02 42 1 0.00 -0.10 -0.02 0.02 0.03 0.01 -0.03 0.03 -0.01 43 1 -0.03 0.14 0.02 -0.02 0.01 -0.01 0.00 0.08 -0.01 44 1 -0.42 -0.48 -0.39 -0.09 -0.07 -0.08 0.02 0.03 0.00 45 1 -0.00 -0.00 -0.00 0.04 -0.06 -0.03 -0.04 -0.03 0.00 46 1 0.00 0.01 -0.00 0.01 -0.08 -0.01 -0.03 -0.01 -0.01 47 1 0.01 -0.12 -0.04 -0.02 0.28 0.08 -0.03 -0.01 0.02 48 1 0.02 -0.11 -0.04 -0.06 0.28 0.11 -0.01 0.00 0.01 52 53 54 A A A Frequencies -- 738.0827 753.2890 767.9533 Red. masses -- 2.0856 6.9003 4.3593 Frc consts -- 0.6694 2.3070 1.5147 IR Inten -- 24.5818 4.5649 33.1366 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.06 2 9 0.00 -0.00 0.01 -0.03 0.04 -0.19 -0.01 0.01 -0.05 3 9 -0.01 -0.00 -0.00 0.18 0.03 0.01 0.03 0.00 0.00 4 8 -0.00 -0.00 0.01 -0.02 -0.02 0.06 0.06 0.04 -0.05 5 7 -0.00 0.01 0.00 0.03 -0.02 0.02 -0.02 0.09 0.00 6 7 -0.00 0.07 0.00 -0.02 0.02 0.03 0.09 0.00 -0.08 7 7 0.00 -0.01 -0.00 -0.03 0.02 0.00 0.04 -0.07 -0.01 8 7 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.06 -0.08 0.02 9 7 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.02 -0.00 0.01 -0.02 -0.01 -0.06 0.05 -0.01 11 6 -0.03 0.01 -0.01 0.01 0.07 -0.05 -0.16 -0.13 0.10 12 6 -0.02 0.02 -0.01 0.03 -0.14 -0.06 -0.15 0.22 -0.06 13 6 0.01 -0.03 -0.01 0.02 0.03 0.18 0.02 -0.06 0.03 14 6 -0.00 0.01 0.00 0.00 0.04 0.02 -0.03 -0.08 -0.05 15 6 0.01 -0.06 -0.03 -0.01 -0.06 0.00 0.02 0.09 -0.12 16 6 -0.00 0.02 0.00 0.08 -0.02 -0.05 0.01 0.04 0.00 17 6 0.02 0.01 -0.01 -0.31 -0.15 0.35 -0.06 -0.03 0.11 18 6 0.03 -0.07 -0.01 -0.01 -0.03 -0.00 0.05 0.04 0.03 19 6 0.00 -0.01 0.00 0.17 0.07 -0.12 0.04 0.01 -0.04 20 6 0.01 -0.01 0.01 -0.17 -0.00 -0.02 -0.01 -0.03 0.01 21 6 -0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.01 -0.05 0.05 22 6 0.02 -0.09 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.02 23 6 -0.01 0.01 0.00 0.03 -0.00 -0.03 0.00 0.02 -0.01 24 6 -0.02 0.13 0.04 -0.01 0.02 0.01 0.03 -0.03 -0.03 25 6 0.01 -0.01 0.00 -0.02 0.03 -0.01 0.07 -0.06 0.02 26 6 0.01 -0.05 -0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.04 27 6 0.01 -0.07 -0.03 0.01 -0.01 0.00 -0.04 0.01 -0.03 28 6 -0.01 0.07 0.03 0.00 0.02 -0.00 -0.02 -0.03 0.02 29 6 -0.02 0.08 0.02 0.00 0.01 0.00 -0.02 -0.02 -0.02 30 6 0.02 -0.14 -0.05 0.01 -0.02 -0.01 -0.02 0.03 0.02 31 6 -0.00 0.04 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.02 32 1 -0.02 0.02 0.00 -0.01 0.05 -0.08 -0.05 -0.05 0.23 33 1 -0.02 0.01 -0.03 0.05 -0.19 -0.07 -0.15 0.22 -0.07 34 1 -0.01 0.03 -0.01 0.04 -0.18 -0.08 -0.12 0.27 -0.03 35 1 0.03 0.02 0.04 0.00 -0.08 -0.04 0.08 0.26 0.23 36 1 0.03 -0.05 -0.05 -0.01 -0.02 0.07 0.12 -0.14 -0.35 37 1 0.03 0.03 0.05 -0.01 0.08 0.16 0.13 -0.08 -0.23 38 1 -0.00 -0.01 -0.02 0.12 0.02 0.13 -0.07 0.01 -0.14 39 1 0.01 0.05 -0.00 -0.28 -0.20 0.37 -0.08 0.08 0.15 40 1 0.01 -0.03 0.00 0.21 0.11 -0.08 0.07 -0.04 -0.04 41 1 0.01 0.02 0.01 0.04 -0.02 -0.08 0.05 0.12 0.02 42 1 0.01 -0.01 0.01 -0.05 0.05 -0.03 0.04 -0.13 0.04 43 1 -0.16 0.81 0.11 -0.03 0.10 0.02 0.02 -0.02 0.02 44 1 0.01 -0.00 0.01 -0.01 0.02 -0.02 0.06 -0.03 0.06 45 1 0.02 -0.27 -0.09 0.02 -0.05 -0.03 -0.08 0.07 0.06 46 1 0.03 -0.22 -0.07 0.02 -0.05 -0.02 -0.07 0.08 0.03 47 1 -0.02 0.11 0.04 0.00 0.01 -0.00 -0.02 -0.01 0.03 48 1 -0.03 0.15 0.05 0.00 0.01 0.00 -0.00 0.00 -0.01 55 56 57 A A A Frequencies -- 778.3893 784.4241 785.9052 Red. masses -- 1.9893 6.4443 4.0132 Frc consts -- 0.7101 2.3363 1.4604 IR Inten -- 51.9810 11.0304 1.1682 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.06 -0.01 -0.03 -0.01 0.01 -0.06 2 9 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.04 5 7 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.11 0.03 6 7 -0.01 -0.03 0.02 -0.01 -0.02 0.14 -0.07 -0.01 0.07 7 7 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.08 -0.01 8 7 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.05 -0.07 0.01 9 7 0.01 0.01 -0.00 0.17 0.05 -0.08 -0.01 -0.01 0.01 10 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 11 6 0.03 0.01 -0.01 -0.01 0.02 -0.02 0.21 -0.01 0.03 12 6 -0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.18 0.17 -0.17 13 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.02 0.08 0.02 14 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.05 -0.02 -0.02 15 6 -0.00 -0.01 0.03 -0.03 -0.03 0.11 0.02 -0.05 0.18 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.04 -0.01 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 18 6 -0.02 0.14 0.01 0.15 0.02 -0.09 -0.04 -0.03 -0.05 19 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.05 0.02 21 6 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.06 22 6 0.04 -0.15 -0.04 0.05 0.07 -0.11 -0.01 0.02 -0.05 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 24 6 0.03 -0.11 -0.04 0.18 0.08 -0.08 -0.02 0.02 0.01 25 6 0.00 0.00 0.00 -0.01 0.01 -0.00 0.07 -0.05 0.02 26 6 0.00 0.02 0.03 0.03 -0.09 0.29 0.01 0.00 -0.02 27 6 -0.02 0.02 -0.00 -0.22 0.02 -0.16 0.02 -0.01 0.02 28 6 0.02 -0.06 -0.00 0.02 -0.05 0.22 0.01 0.02 -0.01 29 6 -0.01 -0.06 -0.03 -0.17 0.04 -0.14 0.01 0.01 0.02 30 6 -0.02 0.10 0.04 -0.09 -0.06 0.03 0.01 -0.02 -0.01 31 6 0.02 -0.03 -0.01 0.13 0.05 -0.06 -0.01 0.00 0.01 32 1 0.01 0.00 -0.03 -0.08 0.01 -0.09 0.16 -0.14 -0.09 33 1 -0.00 -0.01 -0.02 0.02 -0.03 0.01 -0.17 0.13 -0.21 34 1 0.00 -0.01 -0.01 0.02 -0.03 0.01 -0.11 0.19 -0.13 35 1 -0.01 -0.04 -0.04 -0.01 -0.05 -0.04 -0.12 -0.21 -0.27 36 1 -0.02 0.02 0.05 -0.02 -0.02 0.02 -0.14 0.21 0.32 37 1 -0.02 0.01 0.03 -0.01 0.02 0.05 -0.16 -0.13 -0.10 38 1 0.01 -0.00 0.01 0.02 -0.00 0.01 0.04 0.00 0.03 39 1 0.01 -0.02 -0.01 -0.00 0.02 0.00 0.05 -0.22 -0.03 40 1 0.00 0.01 0.01 0.00 -0.00 0.00 0.02 0.09 0.03 41 1 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.05 -0.22 -0.04 42 1 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.15 0.01 43 1 -0.18 0.82 0.12 0.04 -0.28 -0.09 0.00 -0.08 -0.06 44 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.08 -0.01 0.07 45 1 -0.05 0.25 0.12 -0.23 -0.24 0.23 0.05 -0.06 -0.04 46 1 -0.08 0.28 0.11 -0.39 -0.21 0.07 0.04 -0.07 -0.01 47 1 0.02 0.02 0.01 0.12 -0.04 0.08 0.01 -0.01 -0.02 48 1 -0.02 0.04 0.01 -0.02 0.01 -0.15 -0.01 -0.02 0.01 58 59 60 A A A Frequencies -- 835.8353 843.4478 851.5197 Red. masses -- 1.4181 1.4414 1.3609 Frc consts -- 0.5837 0.6041 0.5814 IR Inten -- 0.3577 80.7476 13.3640 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 7 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 13 6 -0.01 0.07 0.02 -0.01 0.05 0.01 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.00 -0.00 0.00 16 6 0.01 -0.06 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.01 19 6 -0.02 0.10 0.02 0.02 -0.12 -0.03 -0.00 -0.00 0.00 20 6 0.02 -0.09 -0.02 0.02 -0.08 -0.02 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 -0.00 23 6 -0.00 0.02 0.00 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.10 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.03 29 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.04 0.01 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.03 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 34 1 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 35 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.04 -0.01 0.02 0.03 -0.00 0.00 0.01 37 1 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.00 38 1 -0.04 -0.02 -0.05 -0.02 -0.01 -0.03 -0.00 -0.00 0.00 39 1 -0.08 0.40 0.07 -0.04 0.18 0.03 -0.00 0.00 0.00 40 1 0.11 -0.59 -0.13 -0.13 0.75 0.17 -0.00 0.00 0.00 41 1 -0.10 0.61 0.14 -0.09 0.54 0.12 -0.00 0.01 0.00 42 1 -0.02 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 43 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.02 0.02 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.09 0.60 0.22 46 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.24 -0.08 47 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.09 0.60 0.21 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.25 -0.09 61 62 63 A A A Frequencies -- 872.0910 873.0544 881.9689 Red. masses -- 1.6374 1.4296 4.9198 Frc consts -- 0.7337 0.6420 2.2548 IR Inten -- 34.0697 25.0271 41.3323 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.15 -0.03 -0.01 2 9 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 -0.00 -0.00 0.03 0.02 0.02 -0.00 -0.01 -0.00 6 7 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.05 -0.00 0.10 7 7 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 -0.00 0.03 0.03 0.03 -0.01 0.00 -0.00 9 7 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.01 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 11 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.02 -0.02 15 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.08 16 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 18 6 0.00 -0.08 -0.01 0.00 -0.01 -0.00 0.15 0.02 -0.09 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 21 6 0.01 0.01 0.01 -0.10 -0.11 -0.10 0.01 0.01 0.00 22 6 -0.05 0.02 0.01 0.00 0.00 -0.00 0.33 0.10 -0.12 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 0.11 0.04 -0.00 0.01 0.00 0.03 0.07 -0.01 25 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 26 6 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.09 27 6 0.01 -0.09 -0.05 0.00 -0.01 -0.00 0.06 -0.06 0.11 28 6 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.13 -0.01 -0.10 29 6 0.01 -0.10 -0.05 0.00 -0.01 -0.00 0.01 -0.08 0.15 30 6 -0.02 0.07 0.03 -0.00 0.01 0.00 0.02 0.04 -0.01 31 6 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 -0.02 0.00 32 1 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.10 0.05 -0.01 33 1 -0.00 0.00 -0.00 0.00 -0.03 0.00 0.01 -0.02 -0.01 34 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.03 -0.00 0.03 35 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.03 0.04 0.06 36 1 -0.00 0.01 0.02 -0.00 0.01 0.01 0.04 -0.11 -0.14 37 1 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.05 0.02 0.01 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.00 -0.02 39 1 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 40 1 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 41 1 -0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.06 -0.01 42 1 -0.06 -0.07 -0.06 0.51 0.62 0.54 -0.03 -0.04 -0.04 43 1 -0.05 -0.09 0.01 0.01 -0.01 -0.01 0.55 0.10 -0.29 44 1 -0.01 -0.01 -0.01 0.06 0.08 0.07 -0.01 -0.01 -0.01 45 1 -0.02 0.11 0.05 -0.00 0.02 0.00 0.02 0.14 -0.05 46 1 -0.09 0.55 0.17 -0.01 0.06 0.02 0.05 0.12 0.15 47 1 0.00 0.13 0.05 -0.01 0.02 0.01 -0.23 0.12 0.05 48 1 -0.10 0.70 0.22 -0.01 0.07 0.03 -0.16 0.12 0.22 64 65 66 A A A Frequencies -- 909.2731 920.5027 930.3061 Red. masses -- 1.4154 2.4292 4.8638 Frc consts -- 0.6895 1.2127 2.4802 IR Inten -- 6.4836 17.9594 3.2512 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 -0.01 2 9 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.12 0.02 0.01 -0.03 5 7 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.00 0.03 -0.13 0.01 -0.21 7 7 0.03 0.02 0.01 0.03 0.01 -0.05 0.01 0.00 -0.01 8 7 0.01 0.02 0.02 -0.02 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 -0.00 -0.15 -0.04 -0.02 -0.02 -0.02 -0.00 11 6 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.02 -0.01 12 6 -0.01 -0.01 0.02 -0.11 -0.05 0.19 -0.03 -0.01 0.03 13 6 -0.00 0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.02 0.03 0.04 0.04 0.03 15 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.02 -0.01 -0.05 16 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 17 6 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.15 -0.05 0.08 19 6 0.00 0.00 -0.00 0.04 0.01 -0.01 0.01 0.00 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.01 0.00 21 6 0.02 0.02 0.01 0.03 -0.00 -0.03 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.05 -0.01 -0.03 0.33 0.04 0.24 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.07 -0.01 0.03 25 6 -0.10 -0.11 -0.10 0.00 0.02 0.03 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.01 0.06 27 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.05 28 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.10 -0.02 0.07 29 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 32 1 0.00 -0.00 -0.00 0.06 -0.10 -0.03 0.02 -0.12 -0.09 33 1 -0.00 -0.00 -0.05 -0.03 -0.03 -0.49 -0.02 0.01 -0.12 34 1 0.04 0.02 0.05 0.39 0.25 0.53 0.09 0.06 0.11 35 1 -0.00 -0.00 -0.00 -0.04 -0.03 -0.05 -0.06 -0.11 -0.13 36 1 -0.00 0.01 0.01 -0.04 0.09 0.13 -0.07 0.15 0.25 37 1 -0.00 -0.00 0.00 -0.05 -0.02 0.00 -0.10 -0.01 0.04 38 1 0.00 0.00 -0.01 0.10 0.04 -0.11 0.01 0.01 -0.01 39 1 0.00 -0.00 0.00 0.04 -0.02 0.07 0.01 -0.02 0.00 40 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.00 0.00 41 1 0.01 0.01 0.00 0.07 0.05 0.03 0.00 0.05 0.01 42 1 -0.07 -0.09 -0.08 0.08 -0.03 -0.03 0.01 -0.01 -0.00 43 1 -0.00 0.00 -0.00 -0.09 -0.00 -0.01 0.62 0.11 0.03 44 1 0.52 0.61 0.54 -0.15 -0.08 -0.06 -0.03 -0.01 -0.00 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.09 -0.01 0.07 46 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.02 -0.06 47 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.13 0.09 0.03 48 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.08 0.08 -0.11 67 68 69 A A A Frequencies -- 975.6573 980.4587 981.8693 Red. masses -- 1.6102 4.0015 1.3276 Frc consts -- 0.9031 2.2664 0.7541 IR Inten -- 2.2720 22.7164 0.0091 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.00 0.00 5 7 0.01 -0.02 -0.02 -0.06 -0.00 0.08 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 0.03 -0.02 -0.00 -0.13 0.11 0.02 -0.00 0.00 0.00 8 7 -0.07 0.05 0.02 0.27 -0.17 -0.08 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.04 0.08 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 11 6 0.02 0.01 0.04 -0.00 -0.02 -0.01 0.00 0.00 0.00 12 6 0.01 -0.02 -0.01 -0.01 -0.03 0.03 0.00 -0.00 0.00 13 6 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 14 6 0.01 -0.04 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 15 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 16 6 -0.01 0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 17 6 0.02 -0.11 -0.02 0.01 -0.09 -0.02 -0.00 0.00 0.00 18 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 19 6 0.01 -0.02 -0.03 -0.00 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.07 0.05 -0.01 0.05 0.04 0.00 -0.00 -0.00 21 6 0.01 0.02 -0.04 -0.03 -0.09 0.13 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 25 6 0.00 -0.04 0.04 -0.03 0.16 -0.17 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.11 0.04 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 28 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.11 -0.04 29 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 32 1 0.02 0.05 0.06 0.00 -0.07 -0.04 0.00 0.01 0.01 33 1 0.02 -0.06 -0.02 -0.01 -0.01 -0.03 0.00 -0.00 0.00 34 1 0.01 -0.06 -0.03 0.06 -0.05 0.05 0.00 -0.00 0.00 35 1 -0.02 0.03 -0.01 -0.01 -0.03 -0.02 0.00 0.01 0.00 36 1 -0.00 0.04 -0.02 -0.01 0.02 0.06 0.00 -0.00 -0.01 37 1 0.00 -0.09 -0.15 -0.02 0.02 0.05 0.00 -0.00 -0.01 38 1 0.04 -0.01 -0.14 -0.07 -0.02 0.00 0.00 -0.00 -0.00 39 1 -0.19 0.75 0.11 -0.16 0.57 0.07 0.00 -0.01 -0.00 40 1 -0.03 0.09 -0.02 -0.05 0.07 -0.04 0.00 -0.00 0.00 41 1 0.11 -0.47 -0.08 0.07 -0.32 -0.04 -0.00 0.00 0.00 42 1 0.07 -0.03 -0.04 -0.32 0.14 0.11 -0.00 0.00 0.00 43 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 44 1 0.05 -0.06 0.01 -0.20 0.27 -0.07 -0.00 0.00 -0.00 45 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.08 -0.62 -0.23 46 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.08 -0.02 47 1 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.10 0.67 0.23 48 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.08 0.03 70 71 72 A A A Frequencies -- 993.7011 998.3563 1000.9800 Red. masses -- 2.5067 2.5250 1.3334 Frc consts -- 1.4584 1.4828 0.7871 IR Inten -- 28.5567 45.3958 0.4153 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.02 0.01 -0.05 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 -0.05 -0.00 -0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 -0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.00 -0.00 -0.00 5 7 -0.01 -0.04 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 6 7 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 7 7 -0.03 0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 8 7 0.04 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.08 0.14 -0.02 0.00 0.06 -0.01 0.00 0.00 0.00 11 6 0.05 0.09 0.08 0.03 0.07 0.04 0.00 0.00 0.00 12 6 0.03 -0.04 0.03 -0.03 -0.04 0.02 -0.00 -0.00 -0.00 13 6 -0.05 -0.05 0.01 0.04 0.01 -0.04 0.00 -0.00 0.00 14 6 0.00 -0.13 -0.06 -0.01 -0.08 -0.04 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.03 -0.01 0.04 0.00 -0.00 0.00 16 6 0.02 -0.00 0.03 -0.03 -0.00 -0.04 0.00 0.00 0.00 17 6 0.00 0.04 0.03 -0.02 0.05 -0.01 0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 19 6 0.05 -0.01 0.10 -0.04 0.04 -0.17 -0.00 -0.00 0.00 20 6 0.02 0.01 -0.11 -0.01 -0.07 0.19 -0.00 0.00 -0.00 21 6 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 23 6 0.03 -0.00 0.02 -0.05 -0.00 -0.04 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.00 0.02 0.01 25 6 -0.02 0.04 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.12 -0.05 28 6 0.02 0.00 0.02 0.02 -0.00 0.01 0.00 -0.02 -0.01 29 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.02 0.10 0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.05 0.32 0.21 0.00 0.29 0.14 -0.00 0.00 0.00 33 1 0.05 -0.10 -0.01 -0.01 -0.03 -0.15 -0.00 -0.00 -0.00 34 1 0.04 -0.13 -0.01 0.11 -0.04 0.08 0.00 -0.00 0.00 35 1 -0.03 0.18 0.07 0.01 0.13 0.08 0.00 -0.00 -0.00 36 1 0.04 0.04 -0.20 0.04 -0.03 -0.19 0.00 -0.00 -0.00 37 1 0.08 -0.22 -0.43 0.08 -0.11 -0.24 0.00 -0.00 -0.00 38 1 0.13 -0.01 -0.19 0.11 0.00 -0.03 0.00 -0.00 -0.00 39 1 0.25 -0.26 0.15 -0.21 -0.30 -0.33 0.00 -0.00 0.00 40 1 0.22 -0.05 0.25 -0.28 0.02 -0.41 0.00 -0.00 0.00 41 1 0.04 0.14 -0.10 -0.08 0.09 0.25 -0.00 0.00 -0.00 42 1 -0.07 0.04 -0.01 0.00 0.02 0.01 -0.00 0.00 -0.00 43 1 0.02 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 44 1 -0.04 0.06 -0.02 -0.04 0.02 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.00 0.02 -0.07 -0.02 46 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.09 0.71 0.21 47 1 0.03 -0.01 0.00 0.02 -0.00 0.01 -0.01 0.07 0.01 48 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.10 -0.60 -0.20 73 74 75 A A A Frequencies -- 1020.6747 1035.7865 1038.2294 Red. masses -- 2.5067 2.9411 2.2401 Frc consts -- 1.5386 1.8591 1.4227 IR Inten -- 36.7193 8.1746 60.2792 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 2 9 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.02 -0.06 5 7 0.00 0.04 0.03 -0.00 -0.00 0.01 0.01 -0.02 -0.00 6 7 -0.00 -0.00 -0.01 -0.02 0.00 -0.05 0.02 0.02 -0.07 7 7 0.04 0.01 -0.06 0.01 0.00 -0.01 -0.03 0.00 0.03 8 7 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 9 7 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.17 -0.11 0.04 0.01 0.02 0.02 -0.03 0.09 0.14 11 6 0.02 0.08 -0.00 0.00 0.01 0.03 -0.04 -0.02 0.13 12 6 -0.13 -0.06 0.00 -0.02 -0.02 -0.00 -0.01 -0.05 -0.05 13 6 0.08 0.07 0.03 0.02 0.00 0.00 0.03 -0.02 0.00 14 6 -0.08 -0.02 -0.06 0.00 -0.01 -0.03 -0.02 0.04 -0.12 15 6 0.03 0.01 0.05 0.00 -0.00 0.02 0.07 0.01 0.11 16 6 0.00 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 17 6 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 18 6 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 -0.06 -0.03 0.08 -0.01 -0.00 0.01 -0.01 0.00 -0.00 20 6 -0.03 0.03 -0.10 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 21 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.00 -0.02 22 6 0.00 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.01 0.02 23 6 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 0.01 -0.00 -0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 26 6 -0.00 0.00 -0.01 0.07 -0.05 0.18 -0.01 0.01 -0.02 27 6 0.01 -0.00 0.01 -0.12 0.05 -0.15 0.01 -0.00 0.02 28 6 0.02 -0.00 0.02 -0.12 0.04 -0.16 0.01 -0.00 0.02 29 6 -0.00 0.01 -0.03 0.07 -0.06 0.18 -0.01 0.00 -0.02 30 6 -0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.03 0.36 0.11 -0.03 0.00 -0.00 -0.01 -0.38 -0.05 33 1 -0.12 0.09 -0.35 -0.01 -0.02 -0.07 0.02 -0.13 -0.10 34 1 0.24 0.08 0.21 0.05 -0.03 0.02 0.02 -0.10 -0.06 35 1 0.13 0.09 0.18 0.01 -0.05 -0.04 0.11 -0.42 -0.24 36 1 0.11 -0.28 -0.39 -0.00 -0.04 -0.01 0.01 -0.37 -0.06 37 1 0.17 0.12 0.09 -0.01 0.00 0.02 -0.05 0.21 0.45 38 1 -0.09 -0.01 0.16 0.02 0.00 -0.02 0.04 0.02 -0.11 39 1 -0.04 0.20 0.04 -0.00 -0.01 -0.01 0.01 -0.09 -0.04 40 1 -0.06 -0.01 0.10 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 41 1 -0.02 -0.04 -0.12 -0.01 0.01 -0.01 -0.07 0.01 0.01 42 1 0.02 -0.01 0.02 -0.00 0.00 0.00 0.03 0.01 -0.02 43 1 0.03 0.00 -0.02 -0.06 -0.02 0.09 -0.09 -0.03 0.07 44 1 -0.08 0.01 0.04 -0.02 0.01 0.00 0.05 -0.01 -0.03 45 1 -0.01 0.00 -0.01 0.40 -0.02 0.19 -0.07 -0.01 -0.03 46 1 0.00 -0.01 0.01 0.06 0.10 -0.45 -0.00 -0.02 0.05 47 1 0.02 -0.01 0.02 0.03 0.15 -0.41 -0.01 -0.02 0.05 48 1 -0.02 0.01 -0.03 0.37 0.02 0.22 -0.05 -0.00 -0.02 76 77 78 A A A Frequencies -- 1057.6020 1078.7869 1085.9795 Red. masses -- 3.8215 2.9412 2.3985 Frc consts -- 2.5184 2.0167 1.6666 IR Inten -- 41.0534 81.1913 50.5797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 0.00 0.00 4 8 0.02 0.00 -0.02 -0.04 -0.03 0.03 0.01 0.01 -0.03 5 7 0.07 -0.02 -0.04 0.02 -0.01 0.02 0.00 -0.01 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.00 -0.01 0.05 -0.02 0.17 7 7 -0.20 -0.06 0.28 -0.07 -0.01 0.08 -0.01 0.00 0.01 8 7 0.02 0.02 -0.04 0.00 0.01 -0.02 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.01 -0.13 -0.04 0.08 0.15 0.04 -0.01 0.09 0.10 11 6 0.03 0.06 -0.01 -0.04 -0.04 -0.01 0.04 -0.05 -0.01 12 6 -0.03 0.08 0.01 -0.11 -0.05 -0.01 -0.02 -0.03 -0.04 13 6 -0.04 0.03 0.00 0.15 0.01 -0.00 0.04 -0.01 0.01 14 6 -0.05 -0.01 -0.02 0.09 -0.02 0.04 -0.02 0.01 0.01 15 6 0.03 -0.01 0.03 -0.08 0.00 -0.10 -0.03 0.03 -0.13 16 6 0.00 -0.01 0.01 0.01 0.02 -0.06 0.00 0.01 -0.01 17 6 0.01 -0.01 -0.01 -0.02 0.00 0.03 0.00 0.01 -0.00 18 6 -0.03 -0.00 -0.00 0.06 0.01 0.00 -0.08 -0.02 0.03 19 6 0.03 0.01 -0.02 -0.10 -0.03 0.07 -0.02 -0.00 0.01 20 6 0.01 -0.00 0.02 -0.02 0.01 -0.08 -0.02 0.00 -0.02 21 6 0.17 -0.03 -0.14 0.09 -0.02 -0.07 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 0.02 0.00 0.01 -0.02 0.01 -0.08 23 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.03 -0.01 0.01 0.06 0.02 -0.03 -0.10 -0.03 0.05 25 6 -0.05 0.06 -0.03 -0.03 0.03 -0.01 -0.00 0.00 -0.00 26 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.03 27 6 -0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.03 28 6 0.01 0.00 -0.00 -0.03 -0.00 -0.00 0.04 0.00 0.01 29 6 0.01 0.00 -0.00 -0.01 -0.01 0.02 0.03 0.02 -0.05 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.06 0.18 0.08 -0.14 -0.02 -0.09 0.29 -0.17 0.15 33 1 -0.04 0.06 0.05 -0.09 0.04 -0.33 -0.00 -0.07 -0.09 34 1 -0.16 0.38 0.09 0.20 -0.09 0.09 0.04 -0.09 -0.04 35 1 0.06 0.07 0.11 -0.14 0.03 -0.13 0.05 0.03 0.08 36 1 0.05 -0.12 -0.20 -0.08 0.31 0.31 0.02 -0.05 -0.05 37 1 0.09 0.06 0.03 -0.12 -0.19 -0.23 0.04 0.06 0.08 38 1 -0.11 -0.00 0.15 0.11 -0.01 -0.15 0.07 0.01 -0.12 39 1 0.00 0.09 0.04 -0.11 -0.08 -0.10 -0.02 -0.04 -0.04 40 1 0.03 0.02 -0.01 -0.10 -0.04 0.08 -0.03 -0.01 -0.00 41 1 0.01 -0.02 0.02 0.12 0.06 -0.12 -0.05 0.00 -0.01 42 1 0.35 -0.17 -0.14 0.22 -0.10 -0.06 0.01 0.00 -0.01 43 1 0.07 0.02 -0.06 -0.15 -0.05 0.16 0.50 0.18 -0.53 44 1 0.39 -0.11 -0.22 0.11 -0.03 -0.08 0.02 -0.01 -0.02 45 1 0.06 0.00 0.03 -0.12 -0.01 -0.04 0.25 0.04 0.06 46 1 0.01 0.02 -0.06 -0.03 -0.03 0.11 0.01 0.04 -0.12 47 1 0.03 0.02 -0.04 -0.06 -0.02 0.04 0.06 0.01 -0.02 48 1 0.04 0.01 -0.00 -0.07 -0.02 0.02 0.15 0.04 -0.04 79 80 81 A A A Frequencies -- 1124.5350 1137.1377 1145.4502 Red. masses -- 1.9742 1.9548 2.4143 Frc consts -- 1.4709 1.4893 1.8663 IR Inten -- 35.7143 20.8060 74.8324 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 2 9 0.01 -0.01 0.05 0.00 -0.00 0.02 0.01 -0.01 0.03 3 9 0.03 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.01 4 8 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.05 0.03 -0.07 5 7 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.04 6 7 0.07 0.02 -0.01 -0.05 -0.01 -0.02 -0.06 -0.02 0.05 7 7 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 8 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.03 -0.03 -0.11 -0.06 0.07 0.00 -0.06 -0.10 0.12 11 6 -0.06 -0.01 0.03 0.13 -0.11 -0.11 0.02 0.13 0.08 12 6 0.03 0.03 0.04 0.01 0.00 0.00 0.04 0.00 -0.04 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.03 0.02 0.02 -0.01 14 6 0.02 0.02 -0.02 -0.11 0.04 0.07 0.04 -0.04 -0.06 15 6 0.07 -0.00 0.07 -0.00 0.02 0.04 -0.07 -0.02 -0.12 16 6 0.00 0.02 -0.08 0.00 0.01 -0.03 -0.01 0.01 -0.05 17 6 -0.07 -0.02 0.04 -0.03 -0.00 0.01 -0.03 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.00 0.00 -0.03 0.01 0.01 -0.01 19 6 -0.07 -0.02 0.05 -0.03 -0.01 0.02 -0.03 -0.01 0.01 20 6 0.05 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 21 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.02 0.03 22 6 -0.04 -0.00 -0.02 0.04 0.00 0.03 0.04 0.01 0.01 23 6 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.04 -0.00 -0.02 24 6 -0.04 -0.02 0.03 0.01 0.01 -0.03 0.02 0.02 -0.04 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.01 26 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.01 0.03 0.00 0.01 0.03 0.00 0.01 28 6 0.01 0.00 0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.03 -0.02 -0.01 0.03 -0.02 -0.01 0.03 30 6 0.01 -0.00 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.02 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 32 1 -0.20 -0.03 -0.10 0.27 -0.15 -0.01 0.29 0.11 0.30 33 1 0.03 0.02 0.06 0.02 -0.04 -0.01 0.10 -0.28 0.06 34 1 -0.04 0.03 0.01 -0.01 -0.05 -0.03 -0.18 0.25 -0.02 35 1 -0.02 -0.12 -0.12 0.13 0.21 0.37 -0.03 -0.08 -0.14 36 1 -0.02 -0.02 0.08 0.08 -0.17 -0.28 -0.01 0.04 0.03 37 1 -0.07 0.00 0.05 0.19 0.17 0.14 -0.04 -0.08 -0.09 38 1 -0.01 -0.00 0.07 0.12 0.01 -0.15 -0.08 0.02 0.13 39 1 -0.26 -0.04 -0.14 -0.14 -0.05 -0.11 -0.16 0.00 -0.12 40 1 0.11 -0.03 0.23 0.06 -0.01 0.10 0.18 -0.01 0.21 41 1 0.69 0.17 -0.19 0.34 0.09 -0.09 0.33 0.09 -0.10 42 1 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.20 0.14 0.02 43 1 0.18 0.08 -0.21 -0.20 -0.10 0.22 -0.11 -0.04 0.14 44 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.00 45 1 0.13 0.02 0.01 -0.17 -0.03 0.01 -0.19 -0.03 0.01 46 1 -0.00 0.01 -0.05 0.09 0.04 -0.09 0.08 0.03 -0.05 47 1 -0.00 -0.01 0.03 0.09 0.05 -0.11 0.07 0.05 -0.10 48 1 0.09 0.02 -0.02 -0.18 -0.03 0.02 -0.19 -0.04 0.03 82 83 84 A A A Frequencies -- 1152.5033 1174.9989 1182.3290 Red. masses -- 1.4076 1.7243 1.7161 Frc consts -- 1.1015 1.4026 1.4134 IR Inten -- 6.3364 63.5731 32.3966 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.00 0.00 -0.00 3 9 0.01 0.00 0.00 0.07 0.01 0.02 0.01 0.00 0.00 4 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 5 7 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.05 0.02 0.06 6 7 -0.05 -0.01 -0.02 0.02 0.01 -0.01 -0.04 -0.01 0.03 7 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.03 8 7 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.03 0.03 -0.00 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 -0.00 0.03 0.00 -0.00 0.03 0.04 0.00 -0.06 11 6 0.04 0.00 -0.02 -0.01 -0.01 -0.04 0.04 0.00 0.09 12 6 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.03 13 6 -0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.09 -0.01 -0.02 14 6 -0.02 -0.00 0.01 -0.00 -0.01 0.03 -0.00 0.02 -0.06 15 6 -0.02 -0.00 -0.00 0.02 0.00 0.03 -0.04 0.00 -0.08 16 6 -0.00 0.00 -0.01 -0.08 0.01 -0.10 -0.02 -0.01 0.01 17 6 -0.01 -0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.01 18 6 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.01 -0.00 0.00 -0.03 0.01 -0.07 0.03 0.01 -0.02 20 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 0.02 -0.00 0.03 21 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.03 -0.04 0.01 22 6 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.02 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.06 -0.01 -0.00 -0.01 24 6 0.06 0.00 0.02 -0.01 -0.00 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 0.04 -0.05 26 6 0.03 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.06 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.04 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.01 30 6 0.02 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.11 0.00 0.04 -0.12 0.03 -0.11 0.21 -0.01 0.23 33 1 0.03 -0.07 0.00 -0.00 0.00 -0.02 -0.11 0.37 0.07 34 1 -0.04 0.05 -0.01 0.00 -0.04 -0.02 0.18 -0.40 -0.07 35 1 0.03 0.05 0.08 -0.02 0.07 0.04 0.06 -0.16 -0.09 36 1 0.02 -0.03 -0.07 0.00 0.05 0.01 -0.00 -0.12 -0.01 37 1 0.05 0.02 0.01 0.01 -0.02 -0.05 -0.01 0.07 0.13 38 1 0.02 0.01 -0.02 -0.01 -0.00 -0.04 -0.08 -0.01 0.10 39 1 -0.04 -0.01 -0.04 0.29 0.02 0.25 -0.01 0.01 -0.01 40 1 0.05 -0.00 0.05 0.60 -0.01 0.51 0.18 0.01 0.12 41 1 0.10 0.02 -0.03 -0.32 -0.08 0.07 0.17 0.03 -0.01 42 1 -0.04 0.03 0.01 0.08 -0.07 0.02 0.41 -0.37 0.04 43 1 -0.05 -0.01 0.06 0.02 0.01 -0.02 -0.03 -0.01 0.05 44 1 0.02 -0.01 -0.01 0.07 -0.02 -0.05 0.04 0.03 -0.08 45 1 0.32 0.05 -0.05 0.01 0.00 0.00 -0.04 -0.00 -0.00 46 1 -0.35 -0.19 0.45 0.02 0.01 -0.03 -0.04 -0.02 0.07 47 1 -0.29 -0.14 0.28 0.01 0.00 0.00 -0.00 0.00 -0.01 48 1 0.48 0.08 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 85 86 87 A A A Frequencies -- 1186.6865 1211.9691 1215.3013 Red. masses -- 1.9073 1.2699 2.3602 Frc consts -- 1.5825 1.0990 2.0539 IR Inten -- 36.2991 22.5762 25.1761 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.04 3 9 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.01 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.04 5 7 -0.03 0.05 -0.04 0.00 0.00 0.01 0.01 0.01 0.02 6 7 0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.03 0.01 -0.02 7 7 -0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 7 -0.07 0.01 0.06 0.00 0.00 -0.00 0.01 -0.00 -0.01 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 -0.01 10 6 -0.03 -0.01 0.05 0.02 -0.00 0.03 0.09 -0.00 0.19 11 6 -0.02 0.02 -0.04 -0.00 0.01 -0.01 -0.05 0.02 -0.08 12 6 0.03 -0.04 0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.06 13 6 0.03 0.00 0.01 -0.03 -0.01 0.00 -0.14 -0.04 0.02 14 6 0.01 -0.02 0.02 0.00 -0.01 0.01 0.01 -0.04 0.05 15 6 0.02 -0.00 0.04 -0.00 -0.00 0.00 0.02 0.00 0.04 16 6 0.02 0.00 0.01 -0.01 -0.00 0.02 -0.04 -0.03 0.09 17 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.07 18 6 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 19 6 -0.00 -0.00 0.02 0.01 0.00 -0.00 0.07 0.02 -0.02 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.04 -0.00 0.04 21 6 -0.07 -0.05 0.13 0.00 0.00 -0.01 0.02 0.01 -0.02 22 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 23 6 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 25 6 0.08 0.04 -0.13 -0.00 -0.00 0.00 -0.01 -0.01 0.01 26 6 -0.00 -0.00 0.00 0.04 -0.00 0.02 -0.02 0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.01 28 6 0.00 0.00 0.00 -0.02 -0.01 0.03 0.01 0.00 -0.01 29 6 -0.00 0.00 -0.00 -0.03 0.00 -0.02 0.01 -0.00 0.00 30 6 0.00 0.00 0.00 0.09 0.03 -0.04 -0.04 -0.01 0.02 31 6 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 32 1 -0.08 0.01 -0.09 -0.02 0.00 -0.03 -0.22 -0.00 -0.24 33 1 0.08 -0.23 -0.00 -0.02 0.04 0.00 -0.10 0.19 0.01 34 1 -0.03 0.05 0.03 0.02 -0.03 -0.01 0.09 -0.12 -0.05 35 1 -0.04 0.07 0.03 -0.01 0.03 0.01 -0.08 0.16 0.07 36 1 -0.00 0.07 0.01 -0.00 0.02 0.00 -0.00 0.15 0.02 37 1 0.00 -0.05 -0.08 0.01 -0.01 -0.02 0.01 -0.09 -0.14 38 1 0.02 0.00 -0.03 -0.00 0.00 0.01 -0.00 0.01 0.04 39 1 -0.06 -0.01 -0.06 -0.06 -0.00 -0.07 -0.32 -0.01 -0.36 40 1 -0.16 -0.00 -0.13 0.05 0.00 0.03 0.24 0.01 0.13 41 1 0.02 0.01 -0.02 0.09 0.02 -0.01 0.42 0.09 -0.06 42 1 0.32 -0.42 0.16 0.01 -0.00 -0.01 0.01 0.01 -0.03 43 1 0.01 0.01 -0.02 -0.06 -0.02 0.05 0.07 0.03 -0.08 44 1 0.55 -0.15 -0.37 -0.02 0.01 0.01 -0.06 0.02 0.04 45 1 0.02 0.00 0.00 0.40 0.04 0.04 -0.13 -0.01 -0.02 46 1 0.01 0.01 -0.03 0.15 0.11 -0.30 -0.02 -0.02 0.05 47 1 0.00 -0.00 0.01 -0.32 -0.22 0.50 0.11 0.08 -0.18 48 1 -0.00 0.00 -0.00 -0.50 -0.06 -0.06 0.16 0.02 0.02 88 89 90 A A A Frequencies -- 1241.7276 1243.9164 1251.6022 Red. masses -- 2.4960 2.1008 1.8206 Frc consts -- 2.2675 1.9152 1.6803 IR Inten -- 88.0054 12.4416 0.8770 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.01 2 9 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.02 0.01 -0.03 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.03 0.01 0.03 0.04 -0.02 -0.03 -0.01 0.01 0.00 6 7 0.04 0.01 0.02 0.01 -0.00 0.02 -0.03 -0.00 -0.03 7 7 0.02 -0.03 0.01 -0.03 0.04 -0.02 0.01 -0.02 0.01 8 7 0.01 0.03 -0.05 -0.02 -0.04 0.06 0.01 0.01 -0.02 9 7 -0.06 -0.02 0.03 -0.05 -0.02 0.03 -0.04 -0.01 0.02 10 6 -0.07 -0.04 0.05 0.09 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.04 0.05 -0.03 0.01 -0.06 0.03 0.02 0.01 -0.01 12 6 0.02 0.01 -0.01 -0.03 -0.02 0.01 0.01 0.00 -0.00 13 6 0.05 0.01 0.00 -0.06 -0.01 -0.00 0.01 0.00 -0.00 14 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.01 0.01 15 6 0.03 -0.01 0.01 -0.01 0.01 -0.03 -0.01 -0.01 0.02 16 6 0.03 0.01 -0.03 -0.03 -0.02 0.04 0.01 0.00 -0.01 17 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.01 0.01 -0.05 -0.00 0.00 -0.01 -0.02 -0.02 0.06 19 6 -0.02 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.00 0.00 20 6 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 22 6 0.07 0.02 -0.05 0.02 0.01 -0.02 -0.09 -0.03 0.07 23 6 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.11 -0.03 0.04 -0.03 -0.01 0.00 0.13 0.04 -0.07 25 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 26 6 -0.04 -0.03 0.06 -0.04 -0.02 0.05 -0.02 -0.01 0.03 27 6 -0.09 -0.02 0.01 -0.06 -0.01 -0.00 -0.00 0.01 -0.03 28 6 0.07 0.02 -0.01 0.04 0.01 -0.02 -0.02 0.01 -0.02 29 6 0.06 0.02 -0.04 0.04 0.01 -0.02 0.00 -0.01 0.04 30 6 0.17 0.06 -0.09 0.15 0.05 -0.07 0.11 0.03 -0.05 31 6 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.01 32 1 0.05 -0.15 -0.06 -0.09 0.17 0.07 -0.00 -0.03 -0.05 33 1 -0.00 0.07 0.07 -0.01 -0.04 -0.07 0.02 -0.03 0.01 34 1 -0.01 -0.20 -0.12 0.02 0.22 0.14 -0.02 -0.03 -0.03 35 1 -0.06 0.08 0.02 0.04 -0.10 -0.06 0.00 0.04 0.04 36 1 0.01 0.08 -0.01 -0.01 -0.07 0.05 0.01 0.00 -0.04 37 1 -0.01 -0.07 -0.10 -0.03 0.06 0.10 0.03 0.00 -0.02 38 1 -0.10 -0.00 0.13 0.11 0.00 -0.14 -0.02 -0.00 0.02 39 1 0.03 -0.00 0.04 -0.06 0.00 -0.08 0.02 -0.00 0.03 40 1 -0.12 -0.00 -0.08 0.16 0.00 0.11 -0.04 -0.00 -0.03 41 1 -0.03 -0.00 -0.01 0.04 0.00 0.02 -0.00 0.00 -0.00 42 1 0.27 -0.23 0.00 -0.35 0.31 -0.01 0.11 -0.10 0.01 43 1 -0.35 -0.12 0.30 -0.08 -0.04 0.06 0.51 0.17 -0.43 44 1 -0.32 0.14 0.16 0.41 -0.19 -0.21 -0.14 0.06 0.07 45 1 -0.21 -0.05 0.07 -0.28 -0.05 0.05 -0.43 -0.05 0.01 46 1 -0.23 -0.10 0.21 -0.21 -0.10 0.22 -0.18 -0.10 0.25 47 1 0.10 0.03 -0.03 0.05 0.01 -0.01 -0.05 -0.03 0.03 48 1 0.11 0.03 -0.05 -0.03 0.00 -0.03 -0.30 -0.06 0.02 91 92 93 A A A Frequencies -- 1267.6822 1277.8278 1323.9655 Red. masses -- 1.6704 1.7665 5.0734 Frc consts -- 1.5816 1.6995 5.2396 IR Inten -- 12.3610 19.2997 83.5157 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 -0.00 0.02 -0.00 -0.01 0.02 0.02 -0.02 0.09 3 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.16 -0.02 -0.03 4 8 0.02 0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.01 -0.02 5 7 0.01 -0.07 0.07 0.01 0.04 -0.05 -0.00 -0.00 0.01 6 7 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.02 0.07 -0.06 0.00 -0.03 0.04 -0.01 0.01 -0.00 8 7 -0.03 -0.03 0.06 0.02 0.01 -0.03 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 -0.04 0.05 0.09 0.03 0.06 0.02 -0.01 0.08 11 6 -0.01 0.05 -0.02 0.01 -0.04 -0.00 0.01 -0.02 -0.02 12 6 -0.02 0.05 -0.02 0.00 -0.05 -0.01 0.00 0.01 -0.01 13 6 -0.01 0.01 -0.05 -0.11 0.00 -0.11 -0.08 0.01 -0.12 14 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.00 15 6 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 16 6 0.04 0.02 -0.06 0.04 0.02 -0.07 -0.10 0.03 -0.24 17 6 -0.02 -0.01 0.01 -0.05 -0.01 -0.01 -0.14 -0.06 0.14 18 6 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 19 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 0.01 0.00 0.01 20 6 -0.01 -0.00 0.00 0.00 -0.01 0.04 0.16 0.02 0.05 21 6 0.06 -0.01 -0.05 -0.04 0.01 0.03 0.00 0.00 -0.01 22 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.02 -0.01 0.04 -0.03 -0.02 0.06 0.38 0.07 -0.02 24 6 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 25 6 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 -0.17 -0.07 -0.12 0.22 0.03 -0.07 0.19 0.03 33 1 -0.11 0.34 0.08 0.03 -0.13 -0.05 0.01 -0.01 -0.04 34 1 0.07 -0.29 -0.13 -0.01 0.17 0.08 -0.02 -0.11 -0.07 35 1 -0.03 0.07 0.04 0.02 -0.03 -0.02 -0.00 0.00 -0.01 36 1 0.01 0.05 -0.04 -0.01 -0.01 0.05 -0.00 0.00 0.03 37 1 0.02 -0.04 -0.07 -0.01 0.02 0.05 -0.02 0.00 0.02 38 1 -0.10 -0.01 0.10 0.02 -0.00 -0.12 -0.00 0.00 0.02 39 1 0.28 0.00 0.31 0.49 -0.00 0.53 -0.37 -0.07 -0.05 40 1 -0.20 0.00 -0.17 -0.20 0.01 -0.21 0.17 0.00 0.13 41 1 0.13 0.03 -0.04 0.35 0.07 -0.06 -0.54 -0.16 0.28 42 1 -0.26 0.29 -0.07 0.09 -0.11 0.04 0.01 0.00 -0.01 43 1 0.03 0.01 -0.02 -0.02 -0.01 0.02 -0.00 -0.00 0.01 44 1 0.39 -0.16 -0.20 -0.16 0.06 0.09 0.01 -0.01 0.00 45 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.00 46 1 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.02 47 1 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 48 1 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 94 95 96 A A A Frequencies -- 1329.2587 1337.7312 1343.0894 Red. masses -- 1.5606 3.1426 1.7482 Frc consts -- 1.6246 3.3134 1.8580 IR Inten -- 10.9417 47.3349 28.4920 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 4 8 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.01 -0.01 5 7 0.00 0.01 -0.00 -0.04 0.15 -0.12 -0.03 0.02 0.03 6 7 0.05 0.01 0.03 -0.01 -0.00 0.00 0.01 0.00 -0.00 7 7 -0.00 0.00 0.00 -0.09 0.09 -0.01 -0.04 0.06 -0.03 8 7 0.00 -0.00 -0.00 0.13 -0.01 -0.12 0.04 0.01 -0.05 9 7 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.04 0.00 -0.04 -0.10 -0.04 0.05 11 6 -0.02 -0.00 -0.00 -0.01 0.07 0.03 0.01 -0.10 -0.05 12 6 0.00 -0.01 -0.00 0.02 -0.06 0.07 0.02 -0.01 -0.01 13 6 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.03 -0.01 0.07 14 6 0.01 0.00 0.00 -0.02 -0.03 0.02 0.03 0.04 -0.03 15 6 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 16 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.01 -0.02 17 6 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 18 6 -0.08 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.03 21 6 -0.00 0.00 0.00 -0.05 0.01 0.03 0.01 -0.01 -0.01 22 6 -0.00 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.04 24 6 -0.05 0.04 -0.14 0.00 0.00 0.00 0.01 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.03 -0.15 0.21 -0.01 -0.06 0.08 26 6 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 29 6 0.04 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 0.01 -0.02 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.02 0.01 0.00 0.16 -0.48 -0.13 -0.19 0.77 0.27 33 1 -0.01 0.02 0.01 0.03 -0.01 -0.11 -0.05 0.16 0.13 34 1 0.01 0.01 0.01 0.13 -0.34 -0.01 0.02 -0.14 -0.07 35 1 -0.02 -0.00 -0.02 -0.03 0.03 0.03 0.04 -0.05 -0.07 36 1 0.00 0.00 0.01 0.03 0.02 -0.10 -0.04 -0.03 0.17 37 1 -0.02 -0.01 -0.00 0.05 -0.04 -0.09 -0.09 0.05 0.15 38 1 0.00 0.00 -0.01 -0.05 -0.01 0.08 0.10 0.01 -0.11 39 1 0.01 0.00 0.00 0.02 0.00 0.03 -0.05 0.00 -0.08 40 1 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.05 0.00 -0.04 41 1 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.03 42 1 -0.00 -0.00 0.00 0.08 -0.09 0.03 0.10 -0.08 -0.00 43 1 -0.04 -0.02 0.09 -0.00 0.00 0.00 0.01 -0.00 -0.01 44 1 0.01 -0.01 0.00 0.45 -0.38 -0.00 0.16 -0.14 0.00 45 1 0.55 0.06 0.04 -0.02 -0.00 -0.00 -0.02 -0.00 -0.00 46 1 -0.25 -0.17 0.43 0.01 0.00 -0.01 0.01 0.01 -0.01 47 1 0.17 0.13 -0.28 -0.01 -0.01 0.01 -0.01 -0.01 0.02 48 1 -0.47 -0.07 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 97 98 99 A A A Frequencies -- 1353.4902 1362.5266 1379.6609 Red. masses -- 3.8981 1.5220 3.6940 Frc consts -- 4.2074 1.6648 4.1428 IR Inten -- 4.1196 6.2760 29.1293 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 5 7 -0.01 -0.01 0.01 0.03 0.07 -0.05 0.01 -0.13 0.14 6 7 -0.08 -0.01 -0.05 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 7 -0.00 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.09 -0.09 8 7 0.00 0.01 -0.01 -0.00 -0.02 0.03 0.00 0.12 -0.14 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.01 0.00 -0.05 0.01 -0.01 0.01 0.02 0.03 11 6 0.03 0.00 0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.01 12 6 -0.00 0.03 0.01 0.03 -0.15 -0.04 -0.00 -0.01 -0.10 13 6 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.04 0.04 -0.17 14 6 -0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 15 6 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.09 -0.03 0.07 17 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 -0.01 0.09 18 6 0.16 0.02 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.07 -0.01 0.09 20 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.11 -0.03 0.05 21 6 0.01 -0.00 -0.00 -0.03 0.01 0.01 0.03 -0.09 0.08 22 6 0.01 0.01 -0.08 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.02 0.03 -0.13 24 6 0.02 -0.06 0.18 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 -0.00 -0.01 0.01 0.01 0.01 -0.02 -0.04 -0.03 0.07 26 6 -0.16 -0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 27 6 0.01 0.04 -0.12 0.00 0.01 -0.01 0.00 0.00 -0.00 28 6 0.01 0.03 -0.08 0.00 0.01 -0.01 0.00 0.00 -0.00 29 6 -0.07 0.02 -0.08 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 30 6 0.16 -0.07 0.26 0.01 -0.01 0.02 0.00 -0.00 0.00 31 6 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.02 0.04 -0.02 0.13 -0.10 0.07 0.05 -0.06 0.01 33 1 0.05 -0.13 -0.06 -0.25 0.73 0.37 -0.06 0.03 0.32 34 1 -0.02 -0.07 -0.04 0.09 0.30 0.19 -0.08 0.70 0.20 35 1 0.03 0.01 0.03 -0.02 -0.01 -0.03 -0.02 0.03 0.00 36 1 -0.01 -0.00 0.01 0.02 -0.01 -0.02 -0.00 0.03 -0.00 37 1 0.03 0.02 0.02 -0.02 -0.02 -0.03 0.00 -0.00 0.00 38 1 -0.01 -0.00 0.02 0.10 0.01 -0.17 0.06 0.01 -0.07 39 1 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.03 -0.01 0.05 40 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.01 -0.00 41 1 0.00 0.00 -0.00 -0.07 -0.02 0.01 0.07 0.01 0.00 42 1 0.02 -0.02 -0.00 -0.07 0.05 0.01 0.16 -0.22 0.10 43 1 -0.03 0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 44 1 0.02 -0.02 -0.00 -0.04 0.03 0.01 0.11 -0.09 0.01 45 1 0.26 0.05 -0.04 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 46 1 -0.11 -0.03 0.05 -0.00 0.00 -0.01 0.00 0.00 -0.00 47 1 0.28 0.22 -0.51 0.00 0.01 -0.02 -0.00 -0.00 0.00 48 1 -0.46 -0.03 -0.12 -0.02 -0.00 -0.01 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1381.9067 1388.2192 1405.4496 Red. masses -- 3.7179 5.5630 1.2543 Frc consts -- 4.1831 6.3165 1.4598 IR Inten -- 16.7249 8.4460 5.7334 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 2 9 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 5 7 0.01 -0.08 0.08 -0.01 0.05 -0.03 0.01 -0.00 -0.00 6 7 -0.04 -0.01 -0.01 -0.15 -0.02 -0.08 0.00 0.00 -0.01 7 7 -0.00 0.05 -0.05 -0.00 -0.02 0.02 0.00 -0.00 -0.00 8 7 -0.00 0.08 -0.09 0.00 -0.04 0.05 -0.00 0.01 -0.01 9 7 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.02 -0.00 -0.05 -0.07 -0.02 0.03 0.02 0.00 -0.02 11 6 0.05 0.05 0.07 0.07 -0.00 0.03 -0.03 0.01 -0.01 12 6 -0.01 -0.01 -0.04 0.02 -0.02 0.01 -0.00 -0.00 0.00 13 6 -0.06 -0.04 0.18 0.04 0.03 -0.08 -0.01 -0.00 0.01 14 6 -0.03 -0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.08 -0.10 15 6 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.01 -0.01 0.02 16 6 0.11 0.04 -0.09 -0.05 -0.02 0.03 0.01 0.00 -0.00 17 6 -0.10 0.00 -0.09 0.05 -0.00 0.05 -0.01 -0.00 -0.01 18 6 0.08 0.01 0.05 0.30 0.03 0.21 0.01 0.00 0.00 19 6 -0.09 0.01 -0.11 0.05 -0.01 0.06 -0.01 -0.00 -0.01 20 6 0.14 0.04 -0.05 -0.08 -0.02 0.02 0.02 0.00 -0.00 21 6 0.02 -0.07 0.06 -0.01 0.04 -0.03 0.00 -0.01 0.01 22 6 -0.01 0.00 -0.02 -0.06 0.00 -0.08 -0.00 -0.00 0.00 23 6 -0.01 -0.04 0.16 0.01 0.02 -0.08 -0.00 -0.00 0.01 24 6 -0.05 0.00 -0.04 -0.18 0.01 -0.12 -0.00 0.00 -0.00 25 6 -0.03 -0.01 0.04 0.02 -0.00 -0.02 -0.01 0.01 0.00 26 6 0.02 0.00 0.00 0.06 0.01 0.00 0.00 0.00 -0.00 27 6 -0.02 -0.02 0.04 -0.09 -0.05 0.13 -0.00 -0.00 0.00 28 6 -0.01 -0.02 0.05 -0.05 -0.07 0.16 -0.00 -0.00 0.00 29 6 0.05 0.01 -0.00 0.18 0.03 -0.01 0.00 0.00 -0.00 30 6 -0.02 0.01 -0.04 -0.05 0.04 -0.14 -0.00 0.00 -0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 32 1 -0.21 -0.32 -0.37 -0.25 0.17 -0.16 0.17 -0.10 0.11 33 1 -0.03 -0.00 0.13 -0.04 0.18 0.05 -0.00 0.00 -0.01 34 1 -0.09 0.49 0.15 0.05 -0.19 -0.05 -0.01 0.02 0.01 35 1 0.03 -0.05 0.05 0.08 0.03 0.09 0.09 0.49 0.27 36 1 0.03 -0.05 -0.13 -0.04 0.00 0.04 -0.24 0.33 0.37 37 1 0.10 -0.01 -0.12 0.06 0.04 0.05 0.00 0.13 0.53 38 1 0.14 0.02 -0.20 0.01 -0.00 -0.02 0.03 0.00 -0.04 39 1 -0.02 0.01 -0.02 -0.01 -0.00 -0.01 0.01 -0.00 0.01 40 1 0.07 0.01 0.04 -0.06 -0.00 -0.03 0.02 -0.00 0.02 41 1 -0.12 -0.02 0.02 0.04 0.01 -0.01 -0.02 -0.01 0.01 42 1 0.07 -0.12 0.08 -0.02 0.05 -0.04 -0.02 0.01 0.01 43 1 0.02 0.02 -0.05 0.12 0.06 -0.24 0.01 0.01 -0.01 44 1 0.06 -0.05 -0.00 -0.04 0.02 0.01 0.01 -0.00 -0.01 45 1 0.08 0.01 0.01 0.26 0.03 0.02 0.01 0.00 0.00 46 1 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 47 1 0.07 0.04 -0.08 0.26 0.15 -0.31 0.01 0.00 -0.01 48 1 -0.03 -0.00 -0.01 -0.14 -0.01 -0.04 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 1407.4757 1420.6389 1447.7436 Red. masses -- 1.7331 3.2500 1.4249 Frc consts -- 2.0228 3.8645 1.7596 IR Inten -- 17.5727 58.4017 191.3686 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.01 -0.00 -0.02 0.02 0.02 0.04 -0.05 -0.03 5 7 0.01 -0.01 -0.00 -0.08 -0.04 0.10 -0.04 0.01 0.01 6 7 -0.04 -0.00 -0.03 -0.01 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.02 -0.01 -0.00 -0.12 0.12 -0.02 -0.00 0.02 -0.01 8 7 -0.01 0.02 -0.02 0.03 -0.12 0.10 0.01 -0.03 0.02 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.04 -0.01 0.05 -0.03 -0.02 -0.03 0.12 -0.01 11 6 -0.12 -0.02 -0.11 -0.05 0.02 -0.01 0.03 -0.03 -0.00 12 6 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 -0.05 -0.03 13 6 -0.02 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 14 6 0.04 0.04 0.04 0.01 -0.00 0.00 -0.01 -0.01 -0.01 15 6 0.05 -0.01 0.08 0.01 -0.00 0.02 -0.01 0.00 -0.00 16 6 0.02 0.01 -0.00 0.01 0.00 0.00 0.03 0.00 0.02 17 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.05 0.01 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 20 6 0.03 0.01 -0.00 0.02 0.00 0.00 0.03 0.01 0.00 21 6 0.01 -0.03 0.03 -0.04 0.18 -0.16 0.00 0.03 -0.03 22 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.03 0.02 0.01 0.18 -0.13 -0.04 0.01 -0.02 0.01 26 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.02 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.64 -0.01 0.57 0.24 -0.16 0.13 -0.10 0.09 -0.05 33 1 0.02 -0.07 -0.08 0.06 -0.26 0.20 -0.01 -0.08 0.17 34 1 -0.03 0.05 0.01 0.08 0.26 0.11 0.10 0.24 0.14 35 1 -0.14 -0.09 -0.19 -0.06 0.03 -0.04 0.10 -0.02 0.08 36 1 0.09 -0.07 -0.05 0.02 0.01 -0.02 -0.06 0.05 0.08 37 1 -0.17 -0.09 -0.11 -0.05 -0.02 0.01 0.10 0.04 -0.00 38 1 -0.11 -0.01 0.16 0.21 0.02 -0.32 -0.50 -0.07 0.71 39 1 0.01 -0.00 0.02 0.02 0.00 0.03 0.01 -0.01 0.03 40 1 0.03 -0.00 0.03 0.02 -0.00 0.03 0.02 -0.01 0.05 41 1 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.07 -0.02 0.03 42 1 -0.04 0.02 0.03 0.43 -0.23 -0.15 0.05 -0.01 -0.04 43 1 0.04 0.02 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 1 0.04 -0.01 -0.02 -0.23 0.05 0.18 0.04 -0.03 -0.00 45 1 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.05 0.03 -0.07 0.01 0.00 -0.01 0.00 -0.00 0.00 48 1 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 106 107 108 A A A Frequencies -- 1461.2642 1474.9358 1490.4917 Red. masses -- 3.2972 3.7513 1.0526 Frc consts -- 4.1482 4.8082 1.3777 IR Inten -- 20.6845 36.1037 5.4797 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 -0.00 0.00 -0.00 3 9 -0.00 0.00 -0.00 0.03 -0.00 0.03 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.01 6 7 0.04 0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 7 7 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 9 7 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 -0.06 0.06 0.00 -0.00 0.00 11 6 0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 12 6 -0.00 0.00 -0.00 -0.03 0.05 -0.02 0.01 -0.01 0.01 13 6 0.00 -0.00 0.00 0.01 0.04 -0.13 0.00 0.00 -0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.03 0.02 15 6 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 16 6 -0.00 -0.00 -0.00 0.21 -0.00 0.19 0.01 -0.00 0.01 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.00 -0.01 -0.00 -0.00 18 6 -0.13 -0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 -0.01 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.18 0.02 0.06 0.01 0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 22 6 0.04 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 -0.00 0.00 -0.01 24 6 0.09 -0.01 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.00 -0.00 26 6 0.20 0.06 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.17 -0.05 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.19 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.16 0.05 -0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 0.04 -0.03 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 -0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.04 -0.08 0.08 -0.03 0.03 0.05 0.09 33 1 0.00 -0.01 0.01 -0.01 -0.15 0.25 0.00 0.08 -0.13 34 1 0.02 -0.00 0.01 0.34 -0.24 0.01 -0.15 0.01 -0.05 35 1 -0.00 0.00 0.00 -0.03 0.01 -0.02 -0.07 -0.33 -0.20 36 1 -0.00 0.01 -0.00 0.03 -0.06 -0.03 -0.01 0.59 -0.20 37 1 0.01 0.00 0.01 -0.06 -0.03 -0.02 0.58 0.23 0.08 38 1 -0.00 -0.00 0.00 0.16 0.02 -0.25 0.03 0.00 -0.03 39 1 -0.00 0.00 -0.00 0.06 -0.03 0.22 0.00 -0.00 0.01 40 1 -0.00 0.00 -0.00 0.08 -0.05 0.30 0.00 -0.00 0.01 41 1 0.00 0.00 -0.00 -0.40 -0.12 0.24 -0.02 -0.01 0.01 42 1 -0.00 0.00 0.00 -0.04 0.02 0.02 0.00 -0.01 -0.00 43 1 -0.10 -0.03 0.08 -0.00 -0.00 0.00 0.01 0.00 -0.00 44 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 45 1 -0.51 -0.03 -0.14 -0.00 -0.00 0.00 0.01 0.00 -0.00 46 1 0.06 0.12 -0.33 -0.00 -0.00 0.00 0.00 0.00 -0.01 47 1 0.03 0.12 -0.33 -0.00 -0.00 0.00 0.00 0.00 -0.01 48 1 -0.46 -0.02 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 1491.9144 1497.9915 1524.1764 Red. masses -- 1.1980 1.0774 3.4926 Frc consts -- 1.5711 1.4244 4.7804 IR Inten -- 14.2747 10.3488 9.1714 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 5 7 0.01 0.00 -0.03 0.02 -0.01 -0.01 0.07 -0.04 -0.03 6 7 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 -0.00 7 7 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.04 0.03 0.01 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 10 6 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 11 6 -0.00 -0.01 0.00 -0.03 0.02 -0.02 -0.02 -0.01 -0.01 12 6 -0.05 0.05 -0.04 -0.01 0.01 -0.00 -0.02 0.02 0.01 13 6 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.01 0.01 -0.04 0.03 -0.02 -0.00 -0.00 -0.00 15 6 0.00 -0.00 0.00 -0.01 -0.01 0.02 0.09 0.02 -0.01 16 6 -0.03 0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.06 0.23 19 6 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.04 0.01 0.03 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.07 0.05 -0.19 23 6 0.01 -0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.01 25 6 -0.03 0.02 0.01 0.00 -0.00 -0.00 0.04 -0.03 -0.01 26 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.08 -0.00 0.04 27 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.07 0.06 -0.14 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.08 29 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.01 0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.02 0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 32 1 0.02 0.00 0.03 0.10 -0.03 0.07 -0.04 0.01 -0.01 33 1 -0.02 -0.33 0.54 -0.01 -0.02 0.05 -0.04 0.09 -0.02 34 1 0.66 -0.12 0.18 0.08 -0.05 0.01 0.04 -0.08 -0.01 35 1 -0.10 -0.04 -0.10 0.54 -0.32 0.30 0.03 -0.02 0.01 36 1 0.03 0.17 -0.12 -0.21 -0.07 0.44 -0.02 0.05 0.03 37 1 0.12 0.06 0.08 0.27 0.00 -0.40 0.05 0.02 0.00 38 1 0.02 0.00 -0.04 0.05 0.01 -0.07 -0.05 -0.01 0.08 39 1 -0.01 0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 40 1 -0.01 0.01 -0.04 0.00 0.00 -0.00 -0.01 0.00 -0.01 41 1 0.06 0.02 -0.04 0.01 0.00 -0.00 -0.01 -0.00 -0.00 42 1 -0.03 0.03 0.01 -0.00 -0.01 0.01 0.01 -0.05 0.04 43 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.26 -0.07 0.05 44 1 0.03 -0.01 -0.03 -0.01 0.01 0.01 -0.09 0.03 0.06 45 1 0.01 0.00 0.00 0.01 0.00 -0.00 -0.30 -0.06 0.03 46 1 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.26 -0.16 0.37 47 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.23 -0.15 0.31 48 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.38 -0.08 0.07 112 113 114 A A A Frequencies -- 1524.5561 1547.1730 1581.4119 Red. masses -- 4.2672 3.5662 4.3141 Frc consts -- 5.8436 5.0296 6.3567 IR Inten -- 23.8678 175.5554 51.8272 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 4 8 0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.28 -0.16 -0.11 0.01 -0.00 -0.00 -0.02 0.02 -0.00 6 7 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.02 7 7 -0.14 0.10 0.04 -0.00 0.00 0.00 -0.02 0.01 0.01 8 7 -0.03 0.07 -0.05 -0.00 0.00 -0.00 -0.02 0.02 -0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.01 10 6 -0.02 0.04 -0.01 -0.04 -0.01 -0.01 0.00 0.00 -0.00 11 6 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 12 6 -0.09 0.06 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 0.21 0.03 0.03 0.00 -0.00 0.00 14 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.11 0.03 -0.02 16 6 0.00 0.00 -0.00 -0.10 -0.05 0.14 -0.00 -0.00 0.00 17 6 0.01 0.00 0.01 -0.12 0.01 -0.16 0.00 0.00 -0.00 18 6 0.03 0.02 -0.07 -0.00 -0.00 0.00 -0.19 -0.08 0.23 19 6 0.00 0.00 0.00 -0.10 0.02 -0.15 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.01 -0.10 -0.04 0.10 -0.00 -0.00 -0.00 21 6 -0.16 0.03 0.12 -0.00 -0.00 0.00 0.04 -0.04 0.01 22 6 -0.02 -0.01 0.06 0.00 0.00 -0.00 0.06 0.04 -0.16 23 6 -0.01 -0.00 0.00 0.22 0.03 0.05 0.00 -0.00 0.00 24 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.20 0.06 -0.10 25 6 0.15 -0.10 -0.04 0.01 -0.00 -0.00 0.04 -0.02 -0.01 26 6 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.11 0.00 -0.05 27 6 -0.02 -0.02 0.05 0.00 0.00 -0.00 0.01 -0.02 0.07 28 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 -0.05 -0.05 0.13 29 6 -0.03 0.00 -0.03 0.00 -0.00 0.00 -0.15 -0.02 -0.01 30 6 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.13 0.05 -0.08 31 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.05 -0.00 -0.01 0.03 0.00 -0.05 -0.00 -0.02 33 1 -0.14 0.35 -0.07 -0.02 0.06 0.01 0.01 -0.03 0.01 34 1 0.16 -0.32 -0.03 -0.01 -0.03 -0.02 0.01 -0.01 0.00 35 1 -0.08 0.06 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.01 36 1 0.03 -0.00 -0.06 0.01 -0.01 -0.01 -0.02 0.02 0.03 37 1 -0.05 0.00 0.08 -0.01 -0.00 0.00 0.02 0.00 -0.00 38 1 -0.19 -0.03 0.29 -0.01 -0.00 -0.02 -0.01 -0.00 0.01 39 1 -0.02 -0.00 -0.02 0.44 0.01 0.38 0.00 -0.00 0.00 40 1 -0.01 0.00 -0.01 0.37 0.01 0.27 0.00 0.00 0.00 41 1 -0.02 -0.00 -0.00 0.45 0.09 -0.03 0.00 0.00 -0.00 42 1 0.03 -0.18 0.16 -0.00 -0.01 0.00 -0.07 0.06 0.00 43 1 0.08 0.02 -0.02 -0.00 0.00 -0.00 -0.27 -0.07 0.08 44 1 -0.35 0.11 0.22 -0.01 0.00 0.01 -0.07 0.02 0.04 45 1 0.10 0.02 -0.01 -0.00 -0.00 0.00 0.44 0.06 -0.03 46 1 0.08 0.05 -0.12 -0.00 -0.00 0.01 0.21 0.10 -0.20 47 1 0.07 0.05 -0.10 -0.00 -0.00 0.00 0.23 0.13 -0.28 48 1 0.12 0.03 -0.02 -0.01 -0.00 0.00 0.38 0.05 0.02 115 116 117 A A A Frequencies -- 1582.3645 1587.5981 1626.6041 Red. masses -- 4.3405 9.0760 7.4138 Frc consts -- 6.4034 13.4780 11.5573 IR Inten -- 97.6955 34.5327 0.1473 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 7 0.12 -0.14 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 -0.38 -0.11 0.19 -0.09 -0.03 0.07 7 7 0.11 -0.06 -0.04 0.01 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.13 -0.13 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 11 6 0.00 -0.00 0.00 -0.11 -0.03 -0.02 -0.02 -0.01 0.00 12 6 -0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.57 0.15 -0.18 0.13 0.04 -0.05 16 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.03 -0.01 0.04 0.06 0.04 -0.14 -0.00 0.03 -0.15 19 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.23 0.24 -0.04 -0.02 0.02 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.01 -0.03 -0.05 -0.03 0.12 -0.01 -0.02 0.08 23 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 0.03 0.01 -0.01 -0.07 0.01 -0.06 0.17 -0.09 0.35 25 6 -0.23 0.14 0.08 -0.02 0.01 0.01 -0.00 0.00 0.00 26 6 -0.02 0.00 -0.01 0.10 -0.00 0.04 -0.17 0.03 -0.16 27 6 0.00 -0.00 0.01 0.01 -0.02 0.07 -0.01 0.08 -0.24 28 6 -0.01 -0.01 0.03 -0.02 0.03 -0.09 -0.01 -0.09 0.25 29 6 -0.02 -0.00 0.00 -0.09 0.01 -0.06 0.18 -0.02 0.14 30 6 0.02 0.01 -0.02 0.07 -0.03 0.13 -0.15 0.08 -0.29 31 6 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.02 32 1 0.00 0.00 0.00 -0.34 0.00 -0.20 -0.09 -0.00 -0.06 33 1 -0.04 0.16 -0.09 0.00 -0.01 -0.02 0.00 -0.01 -0.01 34 1 -0.13 0.07 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.00 35 1 -0.00 0.00 -0.00 0.08 -0.04 0.04 0.01 -0.00 0.01 36 1 -0.00 0.00 -0.00 -0.07 0.11 0.12 -0.01 0.02 0.02 37 1 0.00 0.00 0.01 0.09 0.02 -0.01 0.01 0.00 -0.00 38 1 0.01 0.01 -0.01 -0.02 -0.00 0.04 -0.00 -0.00 0.01 39 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 41 1 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 42 1 0.45 -0.38 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.00 43 1 -0.05 -0.01 0.01 0.09 0.01 0.03 0.04 0.00 0.06 44 1 0.44 -0.15 -0.27 0.03 -0.01 -0.02 0.00 -0.00 -0.00 45 1 0.08 0.01 -0.01 -0.21 -0.03 0.03 0.25 0.09 -0.16 46 1 0.03 0.02 -0.03 0.08 0.02 -0.04 -0.26 -0.08 0.12 47 1 0.04 0.02 -0.05 -0.11 -0.03 0.03 0.29 0.11 -0.18 48 1 0.06 0.01 0.00 0.11 0.04 -0.05 -0.25 -0.08 0.13 118 119 120 A A A Frequencies -- 1662.8261 1677.9958 1689.3851 Red. masses -- 8.7502 6.0217 7.6800 Frc consts -- 14.2549 9.9897 12.9143 IR Inten -- 87.6448 177.1412 161.2912 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.05 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 12 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.09 0.10 -0.37 0.00 0.00 -0.00 -0.23 -0.03 -0.05 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.16 -0.08 0.23 -0.00 -0.00 0.00 0.37 0.06 0.01 17 6 0.07 -0.04 0.25 -0.00 -0.00 -0.00 0.30 0.01 0.17 18 6 0.00 0.00 0.00 0.04 0.01 -0.01 0.00 0.00 -0.00 19 6 -0.04 0.05 -0.28 0.00 0.00 0.00 -0.31 -0.02 -0.17 20 6 0.16 0.08 -0.23 0.00 0.00 -0.00 -0.33 -0.06 0.01 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.11 -0.12 0.44 -0.00 -0.00 0.00 0.22 0.03 0.04 24 6 0.00 0.00 -0.00 -0.20 -0.06 0.07 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.31 0.06 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.10 -0.18 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.18 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.06 0.05 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.04 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.01 -0.01 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 38 1 0.03 0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.30 -0.05 -0.09 0.00 0.00 0.00 -0.19 0.03 -0.31 40 1 0.30 0.05 -0.00 -0.00 0.00 -0.00 0.19 -0.04 0.32 41 1 -0.27 -0.02 -0.14 -0.00 -0.00 0.00 0.29 0.09 -0.17 42 1 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 -0.00 0.00 -0.38 -0.02 -0.10 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.09 -0.12 0.32 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.09 0.13 -0.32 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.35 0.02 0.10 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2356.2937 3080.6142 3110.6853 Red. masses -- 12.6798 1.0358 1.0839 Frc consts -- 41.4782 5.7917 6.1793 IR Inten -- 255.2536 28.5440 4.7515 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.51 -0.16 0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.22 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.60 -0.39 0.69 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 35 1 -0.00 0.00 -0.00 -0.29 -0.18 0.33 0.06 0.04 -0.06 36 1 -0.00 0.00 0.00 0.57 0.07 0.24 0.02 -0.00 0.01 37 1 0.00 -0.00 0.00 -0.22 0.55 -0.19 -0.01 0.03 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3123.0275 3163.4071 3187.2668 Red. masses -- 1.0638 1.1032 1.1025 Frc consts -- 6.1128 6.5048 6.5987 IR Inten -- 25.1514 29.4404 13.0005 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 0.07 -0.05 0.04 0.06 0.05 -0.05 15 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 -0.06 -0.04 0.07 33 1 0.86 0.22 0.10 -0.00 -0.00 -0.00 0.01 0.00 0.00 34 1 -0.17 -0.18 0.38 0.00 0.00 -0.00 0.00 0.00 -0.01 35 1 0.00 0.00 -0.00 0.03 0.00 -0.01 -0.53 -0.32 0.61 36 1 -0.00 -0.00 -0.00 -0.63 -0.10 -0.27 -0.32 -0.04 -0.15 37 1 -0.00 0.00 -0.00 -0.24 0.64 -0.21 0.12 -0.27 0.09 38 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3206.8892 3224.6896 3229.2211 Red. masses -- 1.1029 1.0885 1.0896 Frc consts -- 6.6828 6.6691 6.6944 IR Inten -- 0.2527 6.9444 2.1084 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.06 0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 0.02 -0.06 0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.02 28 6 -0.00 0.00 -0.00 0.04 -0.00 0.03 -0.01 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 -0.07 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.42 -0.11 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.32 -0.34 0.76 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 45 1 0.00 0.00 -0.00 -0.00 -0.27 0.75 0.00 0.03 -0.09 46 1 -0.00 0.00 -0.00 -0.05 0.00 -0.03 -0.42 0.03 -0.26 47 1 0.00 -0.00 0.00 -0.50 0.03 -0.31 0.07 -0.00 0.04 48 1 0.00 0.00 -0.00 -0.00 -0.03 0.10 -0.02 -0.28 0.81 130 131 132 A A A Frequencies -- 3238.5317 3239.8224 3244.4757 Red. masses -- 1.0888 1.0961 1.0955 Frc consts -- 6.7279 6.7788 6.7944 IR Inten -- 0.1533 6.9772 1.5352 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.02 -0.05 -0.00 -0.00 0.01 27 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.07 0.00 -0.04 28 6 -0.00 0.00 -0.00 -0.06 0.00 -0.04 0.01 -0.00 0.01 29 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.04 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 39 1 0.46 0.19 -0.48 -0.00 -0.00 0.00 0.00 0.00 -0.00 40 1 0.03 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.22 -0.11 0.67 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 0.00 0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 45 1 -0.00 -0.00 0.00 -0.01 -0.20 0.55 0.00 0.03 -0.09 46 1 -0.00 0.00 -0.00 0.12 -0.01 0.07 0.73 -0.04 0.45 47 1 0.00 -0.00 0.00 0.67 -0.04 0.42 -0.11 0.01 -0.07 48 1 0.00 0.00 -0.00 -0.00 -0.02 0.07 -0.01 -0.16 0.46 133 134 135 A A A Frequencies -- 3250.2201 3256.1651 3291.4746 Red. masses -- 1.0955 1.0940 1.0974 Frc consts -- 6.8185 6.8340 7.0048 IR Inten -- 4.5054 1.3346 3.4334 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.04 0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.06 0.02 -0.06 -0.00 -0.00 0.00 20 6 -0.02 0.01 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.06 -0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 39 1 -0.48 -0.19 0.49 0.04 0.02 -0.04 -0.00 -0.00 -0.00 40 1 -0.02 -0.01 0.03 -0.66 -0.27 0.70 0.00 0.00 -0.00 41 1 0.21 -0.11 0.65 0.00 -0.00 0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.08 0.18 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.67 0.70 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3292.5994 3300.4504 3610.1751 Red. masses -- 1.0954 1.1013 1.0669 Frc consts -- 6.9965 7.0678 8.1930 IR Inten -- 7.0555 2.2735 460.8199 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.06 0.01 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 8 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 0.00 0.00 -0.00 0.04 0.03 -0.07 -0.00 0.00 0.00 22 6 -0.05 -0.00 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.20 0.97 -0.11 39 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.39 -0.38 0.81 -0.00 0.00 0.00 43 1 0.63 0.02 0.77 -0.00 -0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 -0.00 0.00 -0.01 0.15 -0.15 -0.00 0.01 -0.01 45 1 -0.00 -0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6297.75730******************** X 0.99950 0.03148 -0.00155 Y -0.02649 0.86566 0.49993 Z 0.01708 -0.49964 0.86606 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01375 0.00301 0.00289 Rotational constants (GHZ): 0.28657 0.06279 0.06018 Zero-point vibrational energy 947873.4 (Joules/Mol) 226.54717 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.92 32.26 33.75 45.22 50.89 (Kelvin) 73.10 78.87 98.06 106.55 137.80 176.84 197.56 206.78 235.91 272.64 295.90 309.84 326.48 344.35 352.48 400.02 410.06 418.71 430.56 458.25 490.98 531.24 573.74 585.22 588.77 615.72 639.63 679.96 695.02 751.87 767.56 778.48 819.56 823.58 833.86 860.52 886.31 907.58 914.54 919.56 947.45 971.27 988.40 1007.13 1026.87 1037.17 1061.94 1083.81 1104.91 1119.93 1128.61 1130.74 1202.58 1213.53 1225.15 1254.74 1256.13 1268.96 1308.24 1324.40 1338.50 1403.75 1410.66 1412.69 1429.71 1436.41 1440.19 1468.52 1490.27 1493.78 1521.65 1552.13 1562.48 1617.96 1636.09 1648.05 1658.20 1690.56 1701.11 1707.38 1743.75 1748.55 1786.57 1789.72 1800.78 1823.91 1838.51 1904.89 1912.51 1924.70 1932.41 1947.37 1960.37 1985.02 1988.26 1997.34 2022.13 2025.04 2043.98 2082.98 2102.43 2122.10 2144.49 2146.53 2155.28 2192.95 2193.50 2226.04 2275.30 2276.67 2284.20 2340.32 2392.44 2414.26 2430.65 3390.18 4432.32 4475.58 4493.34 4551.44 4585.77 4614.00 4639.61 4646.13 4659.52 4661.38 4668.08 4676.34 4684.90 4735.70 4737.32 4748.61 5194.24 Zero-point correction= 0.361026 (Hartree/Particle) Thermal correction to Energy= 0.387333 Thermal correction to Enthalpy= 0.388277 Thermal correction to Gibbs Free Energy= 0.300682 Sum of electronic and zero-point Energies= -1793.901960 Sum of electronic and thermal Energies= -1793.875653 Sum of electronic and thermal Enthalpies= -1793.874709 Sum of electronic and thermal Free Energies= -1793.962303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 243.055 100.915 184.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.938 Vibrational 241.277 94.953 103.305 Vibration 1 0.593 1.987 7.689 Vibration 2 0.593 1.985 6.407 Vibration 3 0.593 1.985 6.318 Vibration 4 0.594 1.983 5.737 Vibration 5 0.594 1.982 5.503 Vibration 6 0.595 1.977 4.786 Vibration 7 0.596 1.976 4.636 Vibration 8 0.598 1.969 4.206 Vibration 9 0.599 1.966 4.043 Vibration 10 0.603 1.952 3.539 Vibration 11 0.610 1.930 3.054 Vibration 12 0.614 1.916 2.841 Vibration 13 0.616 1.909 2.754 Vibration 14 0.623 1.887 2.504 Vibration 15 0.633 1.854 2.233 Vibration 16 0.640 1.832 2.082 Vibration 17 0.645 1.818 1.998 Vibration 18 0.651 1.800 1.903 Vibration 19 0.657 1.780 1.808 Vibration 20 0.660 1.771 1.766 Vibration 21 0.679 1.714 1.546 Vibration 22 0.683 1.701 1.503 Vibration 23 0.687 1.690 1.468 Vibration 24 0.692 1.675 1.421 Vibration 25 0.705 1.638 1.318 Vibration 26 0.721 1.593 1.206 Vibration 27 0.742 1.535 1.083 Vibration 28 0.765 1.473 0.967 Vibration 29 0.772 1.456 0.938 Vibration 30 0.774 1.450 0.929 Vibration 31 0.789 1.409 0.865 Vibration 32 0.804 1.373 0.812 Vibration 33 0.829 1.311 0.730 Vibration 34 0.839 1.288 0.702 Vibration 35 0.878 1.200 0.604 Vibration 36 0.888 1.176 0.579 Vibration 37 0.896 1.159 0.563 Vibration 38 0.926 1.097 0.505 Vibration 39 0.929 1.091 0.500 Vibration 40 0.936 1.075 0.486 Vibration 41 0.956 1.036 0.453 Vibration 42 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.496345-138 -138.304216 -318.457226 Total V=0 0.570194D+28 27.756023 63.910604 Vib (Bot) 0.523923-154 -154.280733 -355.244516 Vib (Bot) 1 0.176222D+02 1.246061 2.869161 Vib (Bot) 2 0.923757D+01 0.965558 2.223279 Vib (Bot) 3 0.883062D+01 0.945991 2.178226 Vib (Bot) 4 0.658723D+01 0.818703 1.885133 Vib (Bot) 5 0.585107D+01 0.767235 1.766624 Vib (Bot) 6 0.406826D+01 0.609408 1.403214 Vib (Bot) 7 0.376941D+01 0.576274 1.326919 Vib (Bot) 8 0.302682D+01 0.480986 1.107512 Vib (Bot) 9 0.278341D+01 0.444577 1.023676 Vib (Bot) 10 0.214454D+01 0.331334 0.762925 Vib (Bot) 11 0.166153D+01 0.220507 0.507737 Vib (Bot) 12 0.148187D+01 0.170811 0.393306 Vib (Bot) 13 0.141336D+01 0.150252 0.345968 Vib (Bot) 14 0.123145D+01 0.090417 0.208192 Vib (Bot) 15 0.105637D+01 0.023815 0.054836 Vib (Bot) 16 0.967420D+00 -0.014385 -0.033123 Vib (Bot) 17 0.920295D+00 -0.036073 -0.083061 Vib (Bot) 18 0.869139D+00 -0.060911 -0.140252 Vib (Bot) 19 0.819514D+00 -0.086444 -0.199044 Vib (Bot) 20 0.798542D+00 -0.097702 -0.224968 Vib (Bot) 21 0.692238D+00 -0.159745 -0.367826 Vib (Bot) 22 0.672785D+00 -0.172124 -0.396330 Vib (Bot) 23 0.656755D+00 -0.182597 -0.420444 Vib (Bot) 24 0.635776D+00 -0.196696 -0.452909 Vib (Bot) 25 0.590743D+00 -0.228601 -0.526374 Vib (Bot) 26 0.543701D+00 -0.264640 -0.609356 Vib (Bot) 27 0.493330D+00 -0.306862 -0.706576 Vib (Bot) 28 0.447365D+00 -0.349338 -0.804381 Vib (Bot) 29 0.436018D+00 -0.360495 -0.830071 Vib (Bot) 30 0.432599D+00 -0.363914 -0.837944 Vib (Bot) 31 0.407804D+00 -0.389549 -0.896969 Vib (Bot) 32 0.387439D+00 -0.411796 -0.948196 Vib (Bot) 33 0.356126D+00 -0.448396 -1.032469 Vib (Bot) 34 0.345310D+00 -0.461790 -1.063312 Vib (Bot) 35 0.308151D+00 -0.511236 -1.177165 Vib (Bot) 36 0.298809D+00 -0.524607 -1.207952 Vib (Bot) 37 0.292520D+00 -0.533844 -1.229222 Vib (Bot) 38 0.270289D+00 -0.568172 -1.308265 Vib (Bot) 39 0.268228D+00 -0.571496 -1.315917 Vib (Bot) 40 0.263041D+00 -0.579977 -1.335445 Vib (Bot) 41 0.250151D+00 -0.601797 -1.385689 Vib (Bot) 42 0.238393D+00 -0.622707 -1.433836 Vib (V=0) 0.601874D+12 11.779506 27.123315 Vib (V=0) 1 0.181293D+02 1.258381 2.897530 Vib (V=0) 2 0.975109D+01 0.989053 2.277379 Vib (V=0) 3 0.934477D+01 0.970569 2.234817 Vib (V=0) 4 0.710618D+01 0.851636 1.960964 Vib (V=0) 5 0.637239D+01 0.804303 1.851975 Vib (V=0) 6 0.459887D+01 0.662651 1.525810 Vib (V=0) 7 0.430243D+01 0.633714 1.459180 Vib (V=0) 8 0.356784D+01 0.552405 1.271960 Vib (V=0) 9 0.332796D+01 0.522178 1.202360 Vib (V=0) 10 0.270206D+01 0.431695 0.994013 Vib (V=0) 11 0.223513D+01 0.349302 0.804299 Vib (V=0) 12 0.206395D+01 0.314700 0.724623 Vib (V=0) 13 0.199919D+01 0.300855 0.692744 Vib (V=0) 14 0.182909D+01 0.262234 0.603816 Vib (V=0) 15 0.166872D+01 0.222384 0.512058 Vib (V=0) 16 0.158899D+01 0.201121 0.463099 Vib (V=0) 17 0.154735D+01 0.189589 0.436544 Vib (V=0) 18 0.150270D+01 0.176872 0.407262 Vib (V=0) 19 0.146000D+01 0.164353 0.378438 Vib (V=0) 20 0.144216D+01 0.159014 0.366143 Vib (V=0) 21 0.135393D+01 0.131596 0.303010 Vib (V=0) 22 0.133824D+01 0.126533 0.291352 Vib (V=0) 23 0.132543D+01 0.122355 0.281733 Vib (V=0) 24 0.130883D+01 0.116884 0.269136 Vib (V=0) 25 0.127394D+01 0.105148 0.242111 Vib (V=0) 26 0.123865D+01 0.092950 0.214026 Vib (V=0) 27 0.120241D+01 0.080051 0.184325 Vib (V=0) 28 0.117092D+01 0.068528 0.157791 Vib (V=0) 29 0.116341D+01 0.065733 0.151355 Vib (V=0) 30 0.116117D+01 0.064895 0.149426 Vib (V=0) 31 0.114522D+01 0.058887 0.135593 Vib (V=0) 32 0.113254D+01 0.054054 0.124465 Vib (V=0) 33 0.111386D+01 0.046831 0.107833 Vib (V=0) 34 0.110765D+01 0.044403 0.102241 Vib (V=0) 35 0.108733D+01 0.036362 0.083726 Vib (V=0) 36 0.108248D+01 0.034421 0.079258 Vib (V=0) 37 0.107928D+01 0.033135 0.076296 Vib (V=0) 38 0.106838D+01 0.028726 0.066144 Vib (V=0) 39 0.106740D+01 0.028328 0.065229 Vib (V=0) 40 0.106497D+01 0.027337 0.062946 Vib (V=0) 41 0.105908D+01 0.024931 0.057405 Vib (V=0) 42 0.105392D+01 0.022809 0.052520 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263738D+08 7.421173 17.087883 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001303 -0.000001768 -0.000001367 2 9 0.000000861 -0.000001238 0.000001060 3 9 -0.000000718 0.000000871 0.000002751 4 8 -0.000000553 0.000000773 0.000000608 5 7 0.000000212 -0.000000574 0.000002554 6 7 0.000000118 -0.000000174 -0.000001415 7 7 -0.000000085 0.000000173 0.000002642 8 7 0.000000337 -0.000000636 0.000004228 9 7 -0.000000947 0.000001247 -0.000003444 10 6 -0.000000087 0.000000018 0.000000568 11 6 0.000000136 -0.000000234 -0.000000633 12 6 0.000000542 -0.000000784 0.000001210 13 6 -0.000000267 0.000000247 0.000001190 14 6 -0.000000386 0.000000573 -0.000001281 15 6 0.000000584 -0.000000586 -0.000001215 16 6 0.000000280 -0.000000360 0.000001292 17 6 -0.000000780 0.000001113 0.000001605 18 6 0.000000453 -0.000000705 -0.000001945 19 6 0.000000137 -0.000000201 0.000001950 20 6 -0.000000985 0.000001356 0.000002032 21 6 0.000000596 -0.000000872 0.000003173 22 6 0.000001178 -0.000001594 -0.000001919 23 6 -0.000000552 0.000000665 0.000002282 24 6 0.000000298 -0.000000285 -0.000002224 25 6 -0.000000341 0.000000309 0.000003785 26 6 0.000000605 -0.000000761 -0.000002854 27 6 -0.000000425 0.000000602 -0.000001982 28 6 0.000000288 -0.000000406 -0.000003067 29 6 -0.000000781 0.000001008 -0.000002340 30 6 -0.000000427 0.000000491 -0.000002841 31 6 -0.000000260 0.000001053 -0.000003389 32 1 0.000000559 -0.000000753 -0.000000576 33 1 0.000000586 -0.000000814 0.000000901 34 1 0.000000967 -0.000001368 0.000001129 35 1 -0.000000754 0.000001087 -0.000001330 36 1 -0.000000578 0.000000846 -0.000000894 37 1 -0.000000212 0.000000362 -0.000002117 38 1 -0.000000628 0.000000827 0.000001316 39 1 -0.000001215 0.000001630 0.000001373 40 1 0.000000464 -0.000000717 0.000002052 41 1 -0.000001512 0.000002021 0.000002326 42 1 0.000001086 -0.000001535 0.000003103 43 1 0.000001586 -0.000002136 -0.000002261 44 1 -0.000000603 0.000000717 0.000004313 45 1 0.000001102 -0.000001424 -0.000003131 46 1 -0.000000655 0.000000956 -0.000001476 47 1 0.000000630 -0.000000716 -0.000003672 48 1 -0.000001159 0.000001696 -0.000002072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004313 RMS 0.000001496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000280 RMS 0.000000031 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00154 0.00223 0.00280 0.00355 0.00381 Eigenvalues --- 0.00686 0.00954 0.01083 0.01429 0.01447 Eigenvalues --- 0.01535 0.01649 0.01744 0.01749 0.01756 Eigenvalues --- 0.01852 0.01918 0.02195 0.02212 0.02253 Eigenvalues --- 0.02341 0.02379 0.02392 0.02448 0.02454 Eigenvalues --- 0.02646 0.02732 0.02808 0.02844 0.03425 Eigenvalues --- 0.03660 0.03738 0.03749 0.04154 0.04385 Eigenvalues --- 0.04514 0.04549 0.04695 0.04837 0.05269 Eigenvalues --- 0.05519 0.05818 0.06111 0.06699 0.07337 Eigenvalues --- 0.07840 0.07959 0.08067 0.08083 0.09694 Eigenvalues --- 0.10121 0.10809 0.11208 0.11365 0.11758 Eigenvalues --- 0.11884 0.11962 0.11988 0.12253 0.12454 Eigenvalues --- 0.12767 0.13924 0.14721 0.14990 0.15365 Eigenvalues --- 0.16396 0.16694 0.17593 0.17722 0.17960 Eigenvalues --- 0.18419 0.18858 0.18915 0.19095 0.19442 Eigenvalues --- 0.19710 0.19997 0.20292 0.21067 0.21635 Eigenvalues --- 0.22814 0.23186 0.23643 0.23858 0.25523 Eigenvalues --- 0.26778 0.27339 0.27601 0.28537 0.30371 Eigenvalues --- 0.30424 0.30794 0.31752 0.32024 0.33703 Eigenvalues --- 0.34440 0.34793 0.35009 0.35100 0.35500 Eigenvalues --- 0.35623 0.35695 0.36300 0.36720 0.36788 Eigenvalues --- 0.37025 0.37192 0.37309 0.37321 0.37759 Eigenvalues --- 0.37824 0.37865 0.38176 0.38389 0.38591 Eigenvalues --- 0.39386 0.40513 0.41821 0.43096 0.43271 Eigenvalues --- 0.44232 0.44523 0.45335 0.46148 0.47224 Eigenvalues --- 0.47974 0.47997 0.48372 0.48455 0.49590 Eigenvalues --- 0.51474 0.51892 0.52545 0.54270 0.54827 Eigenvalues --- 0.58555 0.62316 1.25512 Angle between quadratic step and forces= 78.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30533 0.00000 0.00000 0.00000 0.00000 3.30533 R2 3.23609 -0.00000 0.00000 -0.00000 -0.00000 3.23609 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53752 0.00000 0.00000 0.00000 0.00000 2.53752 R5 2.66309 -0.00000 0.00000 -0.00000 -0.00000 2.66309 R6 1.84562 0.00000 0.00000 -0.00000 -0.00000 1.84562 R7 2.55274 0.00000 0.00000 0.00000 0.00000 2.55274 R8 2.73034 0.00000 0.00000 0.00000 0.00000 2.73034 R9 2.53359 -0.00000 0.00000 -0.00000 -0.00000 2.53359 R10 2.45218 -0.00000 0.00000 -0.00000 -0.00000 2.45217 R11 2.59998 -0.00000 0.00000 -0.00000 -0.00000 2.59998 R12 2.50109 0.00000 0.00000 0.00000 0.00000 2.50109 R13 2.50236 -0.00000 0.00000 -0.00000 -0.00000 2.50236 R14 2.55800 -0.00000 0.00000 -0.00000 -0.00000 2.55800 R15 2.19880 -0.00000 0.00000 -0.00000 -0.00000 2.19880 R16 2.94144 -0.00000 0.00000 0.00000 0.00000 2.94144 R17 2.92870 0.00000 0.00000 0.00000 0.00000 2.92870 R18 2.89465 -0.00000 0.00000 -0.00000 -0.00000 2.89465 R19 2.89074 -0.00000 0.00000 -0.00000 -0.00000 2.89074 R20 2.83994 0.00000 0.00000 0.00000 0.00000 2.83994 R21 2.06879 -0.00000 0.00000 0.00000 0.00000 2.06879 R22 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R23 2.05751 -0.00000 0.00000 -0.00000 -0.00000 2.05751 R24 2.63696 -0.00000 0.00000 -0.00000 -0.00000 2.63696 R25 2.63785 -0.00000 0.00000 -0.00000 -0.00000 2.63785 R26 2.06169 -0.00000 0.00000 -0.00000 -0.00000 2.06169 R27 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R28 2.06563 -0.00000 0.00000 -0.00000 -0.00000 2.06563 R29 2.61885 -0.00000 0.00000 -0.00000 -0.00000 2.61885 R30 2.63054 0.00000 0.00000 0.00000 0.00000 2.63054 R31 2.04911 -0.00000 0.00000 -0.00000 -0.00000 2.04911 R32 2.59532 0.00000 0.00000 0.00000 0.00000 2.59532 R33 2.77361 0.00000 0.00000 0.00000 0.00000 2.77361 R34 2.62424 0.00000 0.00000 0.00000 0.00000 2.62424 R35 2.04820 0.00000 0.00000 -0.00000 -0.00000 2.04820 R36 2.62263 0.00000 0.00000 0.00000 0.00000 2.62263 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04235 R39 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R40 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R41 2.65250 0.00000 0.00000 0.00000 0.00000 2.65250 R42 2.04321 -0.00000 0.00000 -0.00000 -0.00000 2.04321 R43 2.61863 0.00000 0.00000 -0.00000 -0.00000 2.61863 R44 2.05086 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R45 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R46 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R47 2.65203 0.00000 0.00000 0.00000 0.00000 2.65203 R48 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R49 2.65024 0.00000 0.00000 0.00000 0.00000 2.65024 R50 2.05099 0.00000 0.00000 0.00000 0.00000 2.05099 R51 2.69951 0.00000 0.00000 0.00000 0.00000 2.69951 A1 1.56213 -0.00000 0.00000 -0.00000 -0.00000 1.56213 A2 1.85967 0.00000 0.00000 -0.00000 -0.00000 1.85967 A3 2.09169 0.00000 0.00000 -0.00000 -0.00000 2.09169 A4 1.91271 -0.00000 0.00000 -0.00000 -0.00000 1.91271 A5 2.26704 -0.00000 0.00000 0.00000 0.00000 2.26704 A6 1.95529 -0.00000 0.00000 0.00000 0.00000 1.95529 A7 1.79115 -0.00000 0.00000 -0.00000 -0.00000 1.79115 A8 1.79070 0.00000 0.00000 0.00000 0.00000 1.79070 A9 1.87904 0.00000 0.00000 -0.00000 -0.00000 1.87904 A10 1.90095 0.00000 0.00000 -0.00000 -0.00000 1.90095 A11 1.93590 -0.00000 0.00000 0.00000 0.00000 1.93590 A12 1.92271 -0.00000 0.00000 -0.00000 -0.00000 1.92271 A13 1.90974 0.00000 0.00000 0.00000 0.00000 1.90974 A14 1.91526 0.00000 0.00000 0.00000 0.00000 1.91526 A15 1.94112 0.00000 0.00000 0.00000 0.00000 1.94112 A16 1.94632 -0.00000 0.00000 -0.00000 -0.00000 1.94632 A17 1.85780 -0.00000 0.00000 0.00000 0.00000 1.85780 A18 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A19 1.90666 -0.00000 0.00000 0.00000 0.00000 1.90666 A20 1.88352 0.00000 0.00000 -0.00000 -0.00000 1.88352 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.90170 -0.00000 0.00000 -0.00000 -0.00000 1.90170 A23 1.88248 -0.00000 0.00000 -0.00000 -0.00000 1.88248 A24 1.90005 -0.00000 0.00000 0.00000 0.00000 1.90005 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A27 2.14221 -0.00000 0.00000 -0.00000 -0.00000 2.14221 A28 2.10629 -0.00000 0.00000 -0.00000 -0.00000 2.10629 A29 2.03463 0.00000 0.00000 0.00000 0.00000 2.03463 A30 1.92349 -0.00000 0.00000 0.00000 0.00000 1.92349 A31 1.92852 0.00000 0.00000 -0.00000 -0.00000 1.92852 A32 1.92268 0.00000 0.00000 0.00000 0.00000 1.92268 A33 1.89840 0.00000 0.00000 -0.00000 -0.00000 1.89840 A34 1.89642 -0.00000 0.00000 -0.00000 -0.00000 1.89642 A35 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A36 1.98368 0.00000 0.00000 -0.00000 -0.00000 1.98368 A37 2.12102 -0.00000 0.00000 -0.00000 -0.00000 2.12102 A38 2.17844 0.00000 0.00000 0.00000 0.00000 2.17844 A39 2.08190 -0.00000 0.00000 -0.00000 -0.00000 2.08190 A40 2.04595 -0.00000 0.00000 -0.00000 -0.00000 2.04595 A41 2.15531 0.00000 0.00000 0.00000 0.00000 2.15531 A42 2.13215 0.00000 0.00000 -0.00000 -0.00000 2.13215 A43 2.05825 0.00000 0.00000 0.00000 0.00000 2.05825 A44 2.09276 -0.00000 0.00000 -0.00000 -0.00000 2.09276 A45 2.00216 0.00000 0.00000 -0.00000 -0.00000 2.00216 A46 2.07486 0.00000 0.00000 -0.00000 -0.00000 2.07486 A47 2.20608 -0.00000 0.00000 0.00000 0.00000 2.20608 A48 2.04853 -0.00000 0.00000 -0.00000 -0.00000 2.04853 A49 2.11122 0.00000 0.00000 0.00000 0.00000 2.11122 A50 2.12343 -0.00000 0.00000 -0.00000 -0.00000 2.12343 A51 2.06622 -0.00000 0.00000 -0.00000 -0.00000 2.06622 A52 2.12222 0.00000 0.00000 0.00000 0.00000 2.12222 A53 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A54 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A55 2.14141 -0.00000 0.00000 -0.00000 -0.00000 2.14141 A56 2.21514 -0.00000 0.00000 0.00000 0.00000 2.21514 A57 1.92150 -0.00000 0.00000 0.00000 0.00000 1.92150 A58 2.10880 0.00000 0.00000 -0.00000 -0.00000 2.10880 A59 2.25282 0.00000 0.00000 0.00000 0.00000 2.25282 A60 2.06870 0.00000 0.00000 0.00000 0.00000 2.06870 A61 2.08497 0.00000 0.00000 -0.00000 -0.00000 2.08497 A62 2.12951 -0.00000 0.00000 -0.00000 -0.00000 2.12951 A63 2.12446 -0.00000 0.00000 0.00000 0.00000 2.12446 A64 2.08295 -0.00000 0.00000 -0.00000 -0.00000 2.08295 A65 2.07578 0.00000 0.00000 -0.00000 -0.00000 2.07578 A66 2.00342 -0.00000 0.00000 -0.00000 -0.00000 2.00342 A67 2.12247 0.00000 0.00000 -0.00000 -0.00000 2.12247 A68 2.15727 0.00000 0.00000 0.00000 0.00000 2.15727 A69 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A70 2.09976 -0.00000 0.00000 0.00000 0.00000 2.09976 A71 2.07528 -0.00000 0.00000 -0.00000 -0.00000 2.07528 A72 2.10866 0.00000 0.00000 0.00000 0.00000 2.10866 A73 2.07383 -0.00000 0.00000 -0.00000 -0.00000 2.07383 A74 2.10070 0.00000 0.00000 0.00000 0.00000 2.10070 A75 2.08930 -0.00000 0.00000 0.00000 0.00000 2.08930 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A78 2.08865 -0.00000 0.00000 -0.00000 -0.00000 2.08865 A79 2.10230 0.00000 0.00000 0.00000 0.00000 2.10230 A80 2.09224 -0.00000 0.00000 -0.00000 -0.00000 2.09224 A81 2.09589 -0.00000 0.00000 -0.00000 -0.00000 2.09589 A82 2.09324 0.00000 0.00000 0.00000 0.00000 2.09324 A83 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A84 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 A85 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00512 0.00000 0.00000 0.00000 0.00000 0.00512 D2 -3.12673 0.00000 0.00000 0.00000 0.00000 -3.12673 D3 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D4 3.12628 -0.00000 0.00000 0.00000 0.00000 3.12628 D5 -2.85343 0.00000 0.00000 -0.00000 -0.00000 -2.85343 D6 -0.76882 -0.00000 0.00000 -0.00000 -0.00000 -0.76882 D7 1.34083 -0.00000 0.00000 -0.00000 -0.00000 1.34083 D8 3.00632 0.00000 0.00000 -0.00000 -0.00000 3.00632 D9 0.01303 -0.00000 0.00000 0.00000 0.00000 0.01303 D10 -1.01139 -0.00000 0.00000 -0.00000 -0.00000 -1.01139 D11 1.06872 0.00000 0.00000 -0.00000 -0.00000 1.06872 D12 3.13645 -0.00000 0.00000 -0.00000 -0.00000 3.13645 D13 1.94775 -0.00000 0.00000 -0.00000 -0.00000 1.94775 D14 -2.25533 0.00000 0.00000 -0.00000 -0.00000 -2.25533 D15 -0.18759 -0.00000 0.00000 -0.00000 -0.00000 -0.18760 D16 -0.02027 0.00000 0.00000 -0.00000 -0.00000 -0.02027 D17 3.13010 0.00000 0.00000 -0.00000 -0.00000 3.13010 D18 -2.99403 -0.00000 0.00000 0.00000 0.00000 -2.99403 D19 0.15634 -0.00000 0.00000 0.00000 0.00000 0.15634 D20 -0.00437 -0.00000 0.00000 -0.00000 -0.00000 -0.00437 D21 3.12711 -0.00000 0.00000 -0.00000 -0.00000 3.12711 D22 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D23 -3.12785 -0.00000 0.00000 -0.00000 -0.00000 -3.12785 D24 -0.00194 -0.00000 0.00000 -0.00000 -0.00000 -0.00194 D25 3.13259 -0.00000 0.00000 -0.00000 -0.00000 3.13259 D26 0.01762 -0.00000 0.00000 -0.00000 -0.00000 0.01762 D27 -3.13322 -0.00000 0.00000 -0.00000 -0.00000 -3.13322 D28 -0.00968 0.00000 0.00000 0.00000 0.00000 -0.00968 D29 3.13913 0.00000 0.00000 0.00000 0.00000 3.13913 D30 -0.93739 -0.00000 0.00000 -0.00000 -0.00000 -0.93739 D31 1.22058 -0.00000 0.00000 -0.00000 -0.00000 1.22058 D32 -3.01251 -0.00000 0.00000 -0.00000 -0.00000 -3.01252 D33 -3.00809 0.00000 0.00000 -0.00000 -0.00000 -3.00809 D34 -0.85012 0.00000 0.00000 -0.00000 -0.00000 -0.85012 D35 1.19997 -0.00000 0.00000 -0.00000 -0.00000 1.19997 D36 1.16808 0.00000 0.00000 -0.00000 -0.00000 1.16808 D37 -2.95714 0.00000 0.00000 -0.00000 -0.00000 -2.95714 D38 -0.90705 -0.00000 0.00000 -0.00000 -0.00000 -0.90705 D39 1.23586 0.00000 0.00000 0.00000 0.00000 1.23586 D40 -0.84526 0.00000 0.00000 0.00000 0.00000 -0.84526 D41 -2.95558 0.00000 0.00000 0.00000 0.00000 -2.95558 D42 -2.99010 0.00000 0.00000 0.00000 0.00000 -2.99010 D43 1.21197 -0.00000 0.00000 0.00000 0.00000 1.21197 D44 -0.89836 0.00000 0.00000 0.00000 0.00000 -0.89835 D45 -0.88640 0.00000 0.00000 0.00000 0.00000 -0.88640 D46 -2.96752 -0.00000 0.00000 0.00000 0.00000 -2.96752 D47 1.20534 0.00000 0.00000 0.00000 0.00000 1.20534 D48 -3.05774 -0.00000 0.00000 -0.00000 -0.00000 -3.05774 D49 0.07229 -0.00000 0.00000 -0.00000 -0.00000 0.07229 D50 1.15497 -0.00000 0.00000 -0.00000 -0.00000 1.15497 D51 -1.99818 -0.00000 0.00000 -0.00000 -0.00000 -1.99818 D52 -0.95657 0.00000 0.00000 -0.00000 -0.00000 -0.95657 D53 2.17346 0.00000 0.00000 -0.00000 -0.00000 2.17346 D54 1.11576 -0.00000 0.00000 -0.00000 -0.00000 1.11575 D55 -0.98286 -0.00000 0.00000 -0.00000 -0.00000 -0.98286 D56 -3.07503 -0.00000 0.00000 -0.00000 -0.00000 -3.07503 D57 -1.05378 0.00000 0.00000 -0.00000 -0.00000 -1.05378 D58 3.13079 0.00000 0.00000 -0.00000 -0.00000 3.13079 D59 1.03862 0.00000 0.00000 -0.00000 -0.00000 1.03862 D60 -3.12183 0.00000 0.00000 -0.00000 -0.00000 -3.12183 D61 1.06274 -0.00000 0.00000 -0.00000 -0.00000 1.06274 D62 -1.02943 -0.00000 0.00000 -0.00000 -0.00000 -1.02943 D63 1.87884 -0.00000 0.00000 -0.00001 -0.00001 1.87884 D64 -1.25189 -0.00000 0.00000 -0.00001 -0.00001 -1.25189 D65 -2.23780 -0.00000 0.00000 -0.00001 -0.00001 -2.23781 D66 0.91466 -0.00000 0.00000 -0.00001 -0.00001 0.91465 D67 -0.15565 -0.00000 0.00000 -0.00001 -0.00001 -0.15566 D68 2.99681 -0.00000 0.00000 -0.00001 -0.00001 2.99680 D69 -0.00755 0.00000 0.00000 0.00000 0.00000 -0.00755 D70 3.12603 0.00000 0.00000 0.00000 0.00000 3.12603 D71 -3.13803 0.00000 0.00000 0.00000 0.00000 -3.13803 D72 -0.00445 0.00000 0.00000 0.00000 0.00000 -0.00445 D73 -3.12823 0.00000 0.00000 -0.00000 -0.00000 -3.12823 D74 0.01991 -0.00000 0.00000 -0.00000 -0.00000 0.01991 D75 0.00249 0.00000 0.00000 -0.00000 -0.00000 0.00249 D76 -3.13255 -0.00000 0.00000 -0.00000 -0.00000 -3.13255 D77 3.13664 -0.00000 0.00000 -0.00000 -0.00000 3.13664 D78 -0.00260 -0.00000 0.00000 -0.00000 -0.00000 -0.00260 D79 0.00291 -0.00000 0.00000 -0.00000 -0.00000 0.00291 D80 -3.13633 -0.00000 0.00000 -0.00000 -0.00000 -3.13633 D81 0.00082 -0.00000 0.00000 -0.00000 -0.00000 0.00082 D82 -3.14083 -0.00000 0.00000 -0.00000 -0.00000 -3.14083 D83 3.13574 0.00000 0.00000 -0.00000 -0.00000 3.13574 D84 -0.00591 0.00000 0.00000 -0.00000 -0.00000 -0.00591 D85 0.00292 0.00000 0.00000 0.00000 0.00000 0.00292 D86 -3.12650 -0.00000 0.00000 -0.00000 -0.00000 -3.12650 D87 3.13058 0.00000 0.00000 0.00000 0.00000 3.13058 D88 0.00116 0.00000 0.00000 -0.00000 -0.00000 0.00116 D89 -2.96829 -0.00000 0.00000 -0.00002 -0.00002 -2.96831 D90 0.17531 -0.00000 0.00000 -0.00002 -0.00002 0.17529 D91 0.18776 -0.00000 0.00000 -0.00002 -0.00002 0.18774 D92 -2.95183 -0.00000 0.00000 -0.00002 -0.00002 -2.95185 D93 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14080 D94 0.00072 0.00000 0.00000 -0.00000 -0.00000 0.00072 D95 -0.00157 0.00000 0.00000 -0.00000 -0.00000 -0.00157 D96 3.13995 -0.00000 0.00000 -0.00000 -0.00000 3.13995 D97 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D98 -0.00251 0.00000 0.00000 0.00000 0.00000 -0.00251 D99 -0.00253 0.00000 0.00000 0.00000 0.00000 -0.00253 D100 3.13914 0.00000 0.00000 0.00000 0.00000 3.13914 D101 -3.13182 -0.00000 0.00000 -0.00000 -0.00000 -3.13182 D102 0.02228 -0.00000 0.00000 -0.00000 -0.00000 0.02228 D103 0.00778 0.00000 0.00000 -0.00000 -0.00000 0.00778 D104 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D105 3.13354 0.00000 0.00000 0.00000 0.00000 3.13354 D106 -0.00442 -0.00000 0.00000 0.00000 0.00000 -0.00442 D107 -0.00611 0.00000 0.00000 0.00000 0.00000 -0.00611 D108 3.13912 -0.00000 0.00000 0.00000 0.00000 3.13912 D109 -0.00425 -0.00000 0.00000 0.00000 0.00000 -0.00425 D110 -3.13962 -0.00000 0.00000 -0.00000 -0.00000 -3.13962 D111 3.12502 0.00000 0.00000 0.00000 0.00000 3.12502 D112 -0.01036 0.00000 0.00000 0.00000 0.00000 -0.01036 D113 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00093 D114 -3.13839 -0.00000 0.00000 -0.00000 -0.00000 -3.13839 D115 3.13883 0.00000 0.00000 0.00000 0.00000 3.13883 D116 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 D117 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D118 -3.13991 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D119 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D120 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00450 D121 0.00271 0.00000 0.00000 -0.00000 -0.00000 0.00271 D122 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D123 -3.14114 0.00000 0.00000 -0.00000 -0.00000 -3.14114 D124 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 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=-2.427211D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7491 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7125 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3428 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4092 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9767 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3509 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4448 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3407 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2976 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3759 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3235 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3242 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3536 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1636 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5565 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5498 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5318 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5297 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5028 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0948 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0925 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0888 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3954 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3959 -DE/DX = 0.0 ! ! R26 R(14,35) 1.091 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0932 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0931 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3858 -DE/DX = 0.0 ! ! R30 R(17,20) 1.392 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0843 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3734 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4677 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3887 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0839 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3878 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0846 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0808 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0812 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4036 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4036 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3857 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0853 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3863 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0847 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4034 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4024 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4285 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5036 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5513 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8448 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.59 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.8919 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.03 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6255 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5996 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6609 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9163 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.919 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1629 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4198 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7362 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2178 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.5159 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.444 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3485 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.2438 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9175 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8586 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9594 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.8582 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.8648 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.012 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2392 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7396 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6816 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5757 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.2078 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.4959 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1612 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7705 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6566 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.4983 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6565 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5257 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8153 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2844 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2241 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.4901 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1635 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.9291 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9064 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7151 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.881 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3993 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3724 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9639 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6636 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.3857 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5943 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.02 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3857 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.694 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9181 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.0939 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8255 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.077 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5278 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.46 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0122 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7226 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.344 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9332 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7872 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6088 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6027 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7843 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3073 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9046 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8171 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8215 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3611 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.708 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3882 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9029 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.6706 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4529 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8764 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0854 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9341 -DE/DX = 0.0 ! ! A83 A(29,30,31) 119.9803 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0055 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9831 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2936 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.1484 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.247 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.1226 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.4894 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -44.05 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 76.8239 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.2494 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7468 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9484 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.233 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.7052 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.5979 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.2207 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -10.7484 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.1617 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.3417 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.5455 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9578 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2505 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.1703 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0538 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.2125 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1113 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4842 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0096 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.5202 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5549 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8588 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.7085 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 69.934 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.6044 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -172.351 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.7085 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 68.753 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.9259 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.4316 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.97 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.8096 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.4298 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.3425 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.3199 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.4408 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.4719 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.7869 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -170.0262 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.0611 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -175.1959 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.1418 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.1748 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.4875 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.8076 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.5302 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.928 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.3136 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1861 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.3772 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.3812 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5087 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8677 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.8907 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9819 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.6494 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.7281 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.2169 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.4056 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.9185 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.704 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.4327 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1082 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7959 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2549 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.2344 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.141 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1427 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4818 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7165 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1489 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1668 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6987 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0471 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9561 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6644 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3387 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1674 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1353 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3692 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0666 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -170.0714 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.0434 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 10.7566 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -169.1286 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9546 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0412 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0902 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.9057 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8521 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1437 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1448 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8594 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4399 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.2764 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4458 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.8379 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.5386 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.253 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3498 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8585 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2433 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8872 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.0503 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.5936 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0532 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8168 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8417 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0283 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0606 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9036 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5851 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2579 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1551 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.998 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9742 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1313 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330776D+01 0.840748D+01 0.280443D+02 x -0.208523D+01 -0.530012D+01 -0.176793D+02 y -0.127777D+01 -0.324777D+01 -0.108334D+02 z 0.222719D+01 0.566096D+01 0.188829D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.371423D+03 0.550392D+02 0.612394D+02 aniso 0.283638D+03 0.420308D+02 0.467656D+02 xx 0.506160D+03 0.750052D+02 0.834545D+02 yx 0.420134D+02 0.622575D+01 0.692708D+01 yy 0.230691D+03 0.341849D+02 0.380359D+02 zx -0.414394D+02 -0.614069D+01 -0.683244D+01 zy -0.658545D+02 -0.975864D+01 -0.108579D+02 zz 0.377418D+03 0.559276D+02 0.622278D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.67709913 -1.10022276 3.62589479 9 -2.76751424 0.50074708 7.21696234 9 -11.53540538 -0.73022057 7.05970167 8 -2.61821402 -0.19000634 -0.81499032 7 -2.71910353 4.56549308 2.07241596 7 2.84348060 -2.07821573 -0.74723582 7 -3.83148385 4.89799462 -0.20102812 7 -5.57745964 7.48687088 2.69942613 7 10.07754805 -2.05092829 -13.16086760 6 -2.21981355 -0.03324250 1.81346127 6 -0.45863462 -2.25976796 2.58345163 6 -0.93778294 2.52713351 2.42839643 6 -4.72257213 -0.24379635 3.25251514 6 -1.51670699 -4.79244495 1.67657596 6 2.18140231 -1.88554591 1.60599458 6 -4.89126164 0.03770916 5.86897502 6 -6.97879865 -0.70994445 1.96783761 6 5.37649780 -1.60240092 -1.08976691 6 -7.14370629 -0.11338468 7.19639589 6 -9.28936482 -0.88298942 3.21325625 6 -3.79785543 6.09716785 3.77809940 6 6.67682955 -1.03155609 1.08254830 6 -9.32794668 -0.57693739 5.81767732 6 6.42492108 -1.71050762 -3.65531255 6 -5.52994558 6.67102088 0.27548786 6 9.03897013 -1.63088259 -4.09823928 6 4.77749781 -1.89385939 -5.72609854 6 9.98814855 -1.71353624 -6.53739444 6 5.70437859 -1.98172205 -8.17479821 6 8.31998206 -1.88858267 -8.59161667 6 9.28871372 -1.97833428 -11.10972066 1 -0.37855436 -2.25518970 4.65068920 1 0.65790650 2.79940545 1.14713136 1 -0.26781105 2.60692108 4.37213450 1 -1.57408736 -4.84360397 -0.38368511 1 -3.42962326 -5.07869408 2.40216258 1 -0.32427310 -6.34186317 2.34308549 1 -3.27956492 1.44943542 -1.34522367 1 -6.89336465 -0.95171688 -0.06516329 1 -7.18656804 0.12676611 9.23001500 1 -11.03201206 -1.24716699 2.19764147 1 -3.22532426 6.14260756 5.73803732 1 8.65250044 -0.56608833 1.31635636 1 -6.75897933 7.39717378 -1.18632713 1 10.35222599 -1.52520128 -2.52654370 1 2.75825899 -1.95956710 -5.37963206 1 12.01162094 -1.65467728 -6.86570408 1 4.42012374 -2.11787831 -9.76813227 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.330776D+01 0.840748D+01 0.280443D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.330776D+01 0.840748D+01 0.280443D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.371423D+03 0.550392D+02 0.612394D+02 aniso 0.283638D+03 0.420308D+02 0.467656D+02 xx 0.412083D+03 0.610643D+02 0.679432D+02 yx -0.728361D+01 -0.107932D+01 -0.120091D+01 yy 0.205601D+03 0.304669D+02 0.338990D+02 zx -0.609705D+02 -0.903489D+01 -0.100527D+02 zy 0.252668D+02 0.374416D+01 0.416594D+01 zz 0.496586D+03 0.735864D+02 0.818759D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RAPFD\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\07-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAPFD/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7623492665,-1.63168614 47,2.627290988\F,-3.5628033706,-1.0207944717,1.7505889649\F,-6.9533747 572,-0.9067215541,-1.4820120251\O,-0.7699354147,0.2766532827,-1.202654 4202\N,-2.1401039159,1.9862691136,0.7646061643\N,1.5566638957,-1.06790 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BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 3 hours 45 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 56 minutes 30.2 seconds. File lengths (MBytes): RWF= 1793 Int= 0 D2E= 0 Chk= 42 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 7 16:37:16 2023.